The Cartesian coordinates (in angstrom) and thermodynamic data for the structure MCC in gas phase. RuCC in singlet: RuC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 3.756132 0.061901 0.570012 2 6 0 1.918749 0.044689 0.264310 3 6 0 0.649197 0.027174 0.086824 4 6 0 5.433639 -0.762371 1.954673 5 1 0 6.106512 -1.577647 1.696305 6 6 0 4.165473 -0.901293 2.613867 7 1 0 3.715406 -1.833898 2.948122 8 6 0 3.635410 0.406058 2.812072 9 1 0 2.694561 0.647751 3.302316 10 6 0 5.681874 0.612452 1.738950 11 1 0 6.581719 1.038894 1.299430 12 6 0 4.556957 1.344801 2.256131 13 1 0 4.460355 2.427225 2.292166 14 15 0 4.096467 1.608295 -1.141085 15 15 0 3.995081 -1.744947 -0.879108 16 6 0 4.433480 3.290405 -0.488869 17 1 0 5.369266 3.295100 0.086955 18 1 0 4.526073 4.004727 -1.321191 19 1 0 3.609411 3.604619 0.166668 20 6 0 2.679075 1.901848 -2.265305 21 1 0 1.836398 2.290163 -1.677274 22 1 0 2.956436 2.632048 -3.040109 23 1 0 2.359719 0.965823 -2.738586 24 6 0 5.513720 1.343744 -2.277813 25 1 0 5.623815 2.208209 -2.949992 26 1 0 6.440000 1.223231 -1.697602 27 1 0 5.360660 0.444658 -2.889326 28 6 0 5.708671 -2.203693 -1.347737 29 1 0 5.695477 -3.072101 -2.023894 30 1 0 6.213325 -1.367360 -1.847458 31 1 0 6.282152 -2.465796 -0.447926 32 6 0 3.098214 -1.711424 -2.477085 33 1 0 3.516870 -0.946881 -3.145393 34 1 0 3.182511 -2.690189 -2.972667 35 1 0 2.039246 -1.483394 -2.292012 36 6 0 3.357989 -3.270875 -0.086485 37 1 0 3.472704 -4.135396 -0.758228 38 1 0 3.912152 -3.463588 0.842872 39 1 0 2.296567 -3.132016 0.161826 40 44 0 -3.756307 0.062197 -0.570029 41 6 0 -1.918862 0.045094 -0.264722 42 6 0 -0.649300 0.027349 -0.087332 43 6 0 -5.434702 -0.760578 -1.954553 44 1 0 -6.107938 -1.575586 -1.696292 45 6 0 -4.166747 -0.899914 -2.614089 46 1 0 -3.717312 -1.832620 -2.948924 47 6 0 -3.636026 0.407238 -2.811931 48 1 0 -2.695180 0.648614 -3.302337 49 6 0 -5.682108 0.614280 -1.738248 50 1 0 -6.581593 1.041030 -1.298289 51 6 0 -4.556926 1.346256 -2.255407 52 1 0 -4.459770 2.428646 -2.291026 53 15 0 -4.096856 1.607245 1.142222 54 15 0 -3.994173 -1.745811 0.877864 55 6 0 -4.434134 3.289805 0.491317 56 1 0 -5.369803 3.294788 -0.084689 57 1 0 -4.527027 4.003437 1.324200 58 1 0 -3.609999 3.604712 -0.163805 59 6 0 -2.679515 1.900138 2.266677 60 1 0 -1.836774 2.288713 1.678907 61 1 0 -2.956900 2.629940 3.041846 62 1 0 -2.360255 0.963849 2.739507 63 6 0 -5.514032 1.341420 2.278739 64 1 0 -5.624117 2.205113 2.951911 65 1 0 -6.440347 1.221508 1.698456 66 1 0 -5.360871 0.441624 2.889181 67 6 0 -5.707435 -2.205726 1.346578 68 1 0 -5.693654 -3.074876 2.021768 69 1 0 -6.212237 -1.370151 1.847427 70 1 0 -6.281154 -2.467044 0.446692 71 6 0 -3.096996 -1.712996 2.475690 72 1 0 -3.515805 -0.949031 3.144562 73 1 0 -3.180851 -2.692111 2.970654 74 1 0 -2.038146 -1.484468 2.290559 75 6 0 -3.356512 -3.270866 0.084026 76 1 0 -3.470446 -4.135883 0.755261 77 1 0 -3.910929 -3.463317 -0.845233 78 1 0 -2.295273 -3.131193 -0.164611 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2571.835985 Sum of electronic and thermal Energies= -2571.791058 Sum of electronic and thermal Enthalpies= -2571.790114 Sum of electronic and thermal Free Energies= -2571.913366 RuC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -4.375340 -0.060279 0.556635 2 6 0 -2.563355 -0.065997 0.285063 3 6 0 -1.281223 -0.082457 0.139098 4 6 0 -0.000025 -0.085001 0.000348 5 6 0 -6.241262 0.447796 1.840502 6 1 0 -7.073863 1.066334 1.510024 7 6 0 -5.049995 0.911242 2.504167 8 1 0 -4.830550 1.938456 2.784852 9 6 0 -4.261401 -0.231009 2.825795 10 1 0 -3.308394 -0.219603 3.351369 11 6 0 -6.166265 -0.959513 1.741238 12 1 0 -6.929788 -1.607493 1.315548 13 6 0 -4.929440 -1.391588 2.332921 14 1 0 -4.600484 -2.420876 2.457491 15 15 0 -4.618381 -1.592988 -1.184903 16 15 0 -4.625761 1.812603 -0.817267 17 6 0 -3.992518 -3.247480 -0.707213 18 1 0 -4.548710 -3.614755 0.166421 19 1 0 -4.109309 -3.963579 -1.534943 20 1 0 -2.930250 -3.165642 -0.436540 21 6 0 -3.722004 -1.253817 -2.748163 22 1 0 -2.663964 -1.057637 -2.524887 23 1 0 -3.799334 -2.119263 -3.423001 24 1 0 -4.148397 -0.377587 -3.255211 25 6 0 -6.334800 -1.929594 -1.738696 26 1 0 -6.330437 -2.635821 -2.582984 27 1 0 -6.909704 -2.371124 -0.913650 28 1 0 -6.830024 -1.000011 -2.048733 29 6 0 -6.058173 1.806936 -1.965935 30 1 0 -6.150671 2.779502 -2.472741 31 1 0 -5.934763 1.024609 -2.727361 32 1 0 -6.981763 1.606050 -1.404193 33 6 0 -3.207502 2.259281 -1.888304 34 1 0 -2.972098 1.444061 -2.583813 35 1 0 -3.439355 3.169205 -2.461692 36 1 0 -2.326500 2.438651 -1.256593 37 6 0 -4.885576 3.352585 0.146026 38 1 0 -4.956092 4.216392 -0.532552 39 1 0 -5.812969 3.286310 0.731543 40 1 0 -4.040776 3.500094 0.833300 41 44 0 4.375172 -0.059812 -0.556591 42 6 0 2.563274 -0.065773 -0.284631 43 6 0 1.281165 -0.082288 -0.138455 44 6 0 6.239795 0.451764 -1.841201 45 1 0 7.071404 1.071730 -1.510893 46 6 0 5.047428 0.913245 -2.504218 47 1 0 4.826083 1.940126 -2.784649 48 6 0 4.260758 -0.230406 -2.825723 49 1 0 3.307521 -0.220632 -3.350916 50 6 0 6.167417 -0.955654 -1.742077 51 1 0 6.932327 -1.602274 -1.316824 52 6 0 4.931061 -1.389836 -2.333302 53 1 0 4.603895 -2.419684 -2.457956 54 15 0 4.618629 -1.594240 1.183369 55 15 0 4.625834 1.811807 0.818897 56 6 0 3.991758 -3.248102 0.704836 57 1 0 4.547185 -3.614847 -0.169500 58 1 0 4.108917 -3.964900 1.531907 59 1 0 2.929317 -3.165664 0.435025 60 6 0 3.723502 -1.256091 2.747584 61 1 0 2.665384 -1.059300 2.525219 62 1 0 3.800953 -2.122199 3.421557 63 1 0 4.150594 -0.380503 3.255144 64 6 0 6.335341 -1.932008 1.735587 65 1 0 6.331312 -2.638203 2.579904 66 1 0 6.909114 -2.374028 0.910010 67 1 0 6.831523 -1.002745 2.045090 68 6 0 6.059209 1.805432 1.966347 69 1 0 6.151483 2.777278 2.474574 70 1 0 5.937033 1.021808 2.726637 71 1 0 6.982452 1.606069 1.403487 72 6 0 3.208264 2.257170 1.891382 73 1 0 2.973605 1.441326 2.586391 74 1 0 3.440296 3.166683 2.465347 75 1 0 2.326740 2.436828 1.260481 76 6 0 4.884314 3.352720 -0.143267 77 1 0 4.955223 4.215948 0.536007 78 1 0 5.811124 3.287272 -0.729789 79 1 0 4.038774 3.500559 -0.829559 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2609.917345 Sum of electronic and thermal Energies= -2609.871203 Sum of electronic and thermal Enthalpies= -2609.870259 Sum of electronic and thermal Free Energies= -2609.997559 RuC6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 5.042668 0.012554 -0.574432 2 6 0 3.208643 -0.054813 -0.305440 3 6 0 1.933081 -0.094462 -0.171759 4 6 0 0.635579 -0.111254 -0.055245 5 6 0 6.909044 0.702633 -1.781363 6 1 0 7.733693 1.287329 -1.377337 7 6 0 5.707800 1.225111 -2.378251 8 1 0 5.469323 2.276281 -2.522768 9 6 0 4.930422 0.120374 -2.836830 10 1 0 3.975120 0.181615 -3.354446 11 6 0 6.854754 -0.706028 -1.855936 12 1 0 7.627874 -1.390969 -1.513779 13 6 0 5.624101 -1.078936 -2.497414 14 1 0 5.308794 -2.091071 -2.742474 15 15 0 5.325995 -1.693435 0.984895 16 15 0 5.281919 1.681346 1.036760 17 6 0 4.744960 -3.291892 0.299585 18 1 0 5.306128 -3.528579 -0.615102 19 1 0 4.890082 -4.102632 1.029942 20 1 0 3.678983 -3.209913 0.044723 21 6 0 4.422458 -1.585003 2.575347 22 1 0 3.358889 -1.392580 2.376863 23 1 0 4.525858 -2.530892 3.127741 24 1 0 4.823885 -0.774059 3.197674 25 6 0 7.052276 -2.059314 1.488694 26 1 0 7.065837 -2.865139 2.238445 27 1 0 7.631425 -2.383500 0.612953 28 1 0 7.532034 -1.167109 1.910871 29 6 0 6.708536 1.560044 2.185850 30 1 0 6.799265 2.483055 2.778301 31 1 0 6.579211 0.715243 2.875791 32 1 0 7.634585 1.409008 1.612638 33 6 0 3.846340 1.975416 2.136497 34 1 0 3.562814 1.055070 2.660158 35 1 0 4.086123 2.759536 2.870158 36 1 0 2.992595 2.294537 1.523108 37 6 0 5.527047 3.331252 0.271412 38 1 0 5.589803 4.104079 1.052677 39 1 0 6.453856 3.345499 -0.318103 40 1 0 4.679888 3.555929 -0.391589 41 44 0 -5.042670 0.012614 0.574422 42 6 0 -3.208651 -0.054821 0.305427 43 6 0 -1.933089 -0.094480 0.171738 44 6 0 -0.635588 -0.111262 0.055219 45 6 0 -6.908861 0.703203 1.781357 46 1 0 -7.733366 1.288086 1.377310 47 6 0 -5.707479 1.225422 2.378199 48 1 0 -5.468743 2.276541 2.522660 49 6 0 -4.930358 0.120516 2.836800 50 1 0 -3.975030 0.181543 3.354394 51 6 0 -6.854912 -0.705471 1.855963 52 1 0 -7.628200 -1.390235 1.513832 53 6 0 -5.624337 -1.078644 2.497440 54 1 0 -5.309283 -2.090844 2.742558 55 15 0 -5.326017 -1.693602 -0.984664 56 15 0 -5.281933 1.681221 -1.036975 57 6 0 -4.744772 -3.291901 -0.299160 58 1 0 -5.305976 -3.528569 0.615509 59 1 0 -4.889721 -4.102746 -1.029433 60 1 0 -3.678828 -3.209731 -0.044224 61 6 0 -4.422636 -1.585315 -2.575219 62 1 0 -3.359068 -1.392758 -2.376853 63 1 0 -4.525987 -2.531297 -3.127462 64 1 0 -4.824187 -0.774501 -3.197636 65 6 0 -7.052305 -2.059746 -1.488254 66 1 0 -7.065842 -2.865761 -2.237800 67 1 0 -7.631367 -2.383752 -0.612391 68 1 0 -7.532170 -1.167694 -1.910625 69 6 0 -6.708706 1.559903 -2.185866 70 1 0 -6.799387 2.482815 -2.778481 71 1 0 -6.579571 0.714961 -2.875663 72 1 0 -7.634709 1.409096 -1.612517 73 6 0 -3.846464 1.974963 -2.136950 74 1 0 -3.563175 1.054529 -2.660587 75 1 0 -4.086236 2.759063 -2.870636 76 1 0 -2.992567 2.293986 -1.523724 77 6 0 -5.526785 3.331267 -0.271850 78 1 0 -5.589561 4.103978 -1.053229 79 1 0 -6.453523 3.345690 0.317771 80 1 0 -4.679532 3.555976 0.391020 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2647.946954 Sum of electronic and thermal Energies= -2647.899995 Sum of electronic and thermal Enthalpies= -2647.899051 Sum of electronic and thermal Free Energies= -2648.028957 RuC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -5.668391 -0.072489 0.559641 2 6 0 -3.851845 -0.082931 0.301682 3 6 0 -2.567973 -0.072373 0.187313 4 6 0 -1.281055 -0.070627 0.093568 5 6 0 -0.000022 -0.069039 -0.000142 6 6 0 -7.373090 0.691956 1.942905 7 1 0 -8.061848 1.492303 1.679966 8 6 0 -6.108093 0.856713 2.602924 9 1 0 -5.683109 1.794354 2.954672 10 6 0 -5.558178 -0.445183 2.807771 11 1 0 -4.614522 -0.667935 3.302336 12 6 0 -7.585040 -0.687288 1.717801 13 1 0 -8.469927 -1.131861 1.265838 14 6 0 -6.449416 -1.400958 2.243883 15 1 0 -6.329347 -2.480985 2.276915 16 15 0 -6.000179 -1.600418 -1.174962 17 15 0 -5.810193 1.800527 -0.816186 18 6 0 -6.360915 -3.292636 -0.564752 19 1 0 -7.293328 -3.296836 0.016405 20 1 0 -6.467287 -3.986230 -1.412845 21 1 0 -5.538176 -3.632474 0.079731 22 6 0 -4.579700 -1.879285 -2.297806 23 1 0 -3.730076 -2.252631 -1.709313 24 1 0 -4.843048 -2.615628 -3.071589 25 1 0 -4.277797 -0.939145 -2.775789 26 6 0 -7.404523 -1.277007 -2.312895 27 1 0 -7.523222 -2.109318 -3.023153 28 1 0 -8.332821 -1.163818 -1.734244 29 1 0 -7.230676 -0.352717 -2.880370 30 6 0 -7.500601 2.328288 -1.299879 31 1 0 -7.451156 3.228746 -1.931037 32 1 0 -8.012266 1.529913 -1.853412 33 1 0 -8.089754 2.558548 -0.401355 34 6 0 -4.896487 1.779616 -2.405466 35 1 0 -5.331545 1.042853 -3.094382 36 1 0 -4.943499 2.771052 -2.880271 37 1 0 -3.845879 1.516844 -2.217302 38 6 0 -5.129426 3.279368 0.025570 39 1 0 -5.187492 4.164113 -0.626645 40 1 0 -5.698212 3.473083 0.945804 41 1 0 -4.081388 3.087025 0.295880 42 44 0 5.668367 -0.072378 -0.559615 43 6 0 3.851831 -0.082994 -0.301579 44 6 0 2.567951 -0.072488 -0.187297 45 6 0 1.281018 -0.070748 -0.093750 46 6 0 7.372546 0.692912 -1.943027 47 1 0 8.060956 1.493571 -1.680118 48 6 0 6.107421 0.857131 -2.602911 49 1 0 5.681961 1.794603 -2.954535 50 6 0 5.558074 -0.445009 -2.807768 51 1 0 4.614469 -0.668165 -3.302249 52 6 0 7.585158 -0.686253 -1.718000 53 1 0 8.470297 -1.130453 -1.266166 54 6 0 6.449808 -1.400399 -2.244029 55 1 0 6.330218 -2.480477 -2.277104 56 15 0 6.000326 -1.600694 1.174627 57 15 0 5.810178 1.800341 0.816603 58 6 0 6.361520 -3.292669 0.564016 59 1 0 7.294037 -3.296499 -0.016980 60 1 0 6.467903 -3.986471 1.411938 61 1 0 5.538970 -3.632517 -0.080702 62 6 0 4.579772 -1.880172 2.297225 63 1 0 3.730310 -2.253572 1.708534 64 1 0 4.843192 -2.616640 3.070864 65 1 0 4.277588 -0.940217 2.775394 66 6 0 7.404460 -1.277311 2.312824 67 1 0 7.523276 -2.109826 3.022823 68 1 0 8.332794 -1.163710 1.734313 69 1 0 7.230324 -0.353253 2.880584 70 6 0 7.500595 2.328104 1.300268 71 1 0 7.451146 3.228470 1.931557 72 1 0 8.012325 1.529675 1.853657 73 1 0 8.089694 2.558512 0.401748 74 6 0 4.896594 1.779060 2.405946 75 1 0 5.331762 1.042191 3.094681 76 1 0 4.943571 2.770404 2.880946 77 1 0 3.845992 1.516244 2.217814 78 6 0 5.129293 3.279310 -0.024829 79 1 0 5.187356 4.163934 0.627552 80 1 0 5.698024 3.473225 -0.945056 81 1 0 4.081249 3.086973 -0.295118 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2686.020662 Sum of electronic and thermal Energies= -2685.972747 Sum of electronic and thermal Enthalpies= -2685.971803 Sum of electronic and thermal Free Energies= -2686.103301 RuC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 6.333427 -0.069144 -0.574655 2 6 0 4.496695 -0.074247 -0.332046 3 6 0 3.218291 -0.058447 -0.220225 4 6 0 1.921158 -0.050715 -0.128033 5 6 0 0.646881 -0.046312 -0.042811 6 6 0 8.030303 0.757713 -1.935192 7 1 0 8.689036 1.582412 -1.669968 8 6 0 6.772544 0.877691 -2.617573 9 1 0 6.318343 1.801489 -2.970136 10 6 0 6.261802 -0.438123 -2.816537 11 1 0 5.331627 -0.693110 -3.320692 12 6 0 8.288086 -0.612857 -1.702630 13 1 0 9.183817 -1.026457 -1.242930 14 6 0 7.181092 -1.362234 -2.235728 15 1 0 7.095718 -2.445804 -2.263860 16 15 0 6.639293 -1.595049 1.160496 17 15 0 6.481032 1.764808 0.849941 18 6 0 7.056317 -3.272139 0.542944 19 1 0 8.012860 -3.252752 0.002662 20 1 0 7.138035 -3.975189 1.385964 21 1 0 6.267468 -3.617458 -0.139832 22 6 0 5.181352 -1.919432 2.221906 23 1 0 4.373352 -2.328514 1.599985 24 1 0 5.439881 -2.640652 3.011500 25 1 0 4.821143 -0.989015 2.677366 26 6 0 7.990897 -1.273381 2.361723 27 1 0 8.100706 -2.128542 3.045703 28 1 0 8.937967 -1.120321 1.824628 29 1 0 7.774212 -0.376288 2.957262 30 6 0 8.165849 2.264971 1.379106 31 1 0 8.110909 3.160750 2.016480 32 1 0 8.654281 1.456821 1.938464 33 1 0 8.779180 2.495268 0.497124 34 6 0 5.526651 1.728277 2.414185 35 1 0 5.928237 0.968216 3.097756 36 1 0 5.581163 2.708837 2.910242 37 1 0 4.477384 1.488857 2.191665 38 6 0 5.841050 3.266694 0.016069 39 1 0 5.904783 4.140085 0.683004 40 1 0 6.429022 3.463971 -0.891292 41 1 0 4.794622 3.098506 -0.274868 42 44 0 -6.333433 -0.069123 0.574659 43 6 0 -4.496701 -0.074278 0.332048 44 6 0 -3.218298 -0.058509 0.220212 45 6 0 -1.921166 -0.050782 0.127993 46 6 0 -0.646890 -0.046331 0.042763 47 6 0 -8.030270 0.757838 1.935174 48 1 0 -8.688975 1.582552 1.669926 49 6 0 -6.772507 0.877795 2.617550 50 1 0 -6.318274 1.801589 2.970081 51 6 0 -6.261808 -0.438030 2.816554 52 1 0 -5.331639 -0.693031 3.320713 53 6 0 -8.288103 -0.612731 1.702659 54 1 0 -9.183849 -1.026317 1.242977 55 6 0 -7.181132 -1.362128 2.235779 56 1 0 -7.095795 -2.445700 2.263946 57 15 0 -6.639328 -1.595090 -1.160434 58 15 0 -6.480996 1.764784 -0.850000 59 6 0 -7.056416 -3.272142 -0.542823 60 1 0 -8.012969 -3.252702 -0.002560 61 1 0 -7.138141 -3.975224 -1.385816 62 1 0 -6.267592 -3.617459 0.139982 63 6 0 -5.181383 -1.919561 -2.221810 64 1 0 -4.373408 -2.328646 -1.599860 65 1 0 -5.439924 -2.640803 -3.011381 66 1 0 -4.821134 -0.989173 -2.677299 67 6 0 -7.990903 -1.273427 -2.361695 68 1 0 -8.100728 -2.128611 -3.045645 69 1 0 -8.937975 -1.120317 -1.824620 70 1 0 -7.774180 -0.376365 -2.957266 71 6 0 -8.165808 2.265062 -1.379074 72 1 0 -8.110840 3.160831 -2.016461 73 1 0 -8.654330 1.456943 -1.938396 74 1 0 -8.779075 2.495411 -0.497062 75 6 0 -5.526718 1.728125 -2.414305 76 1 0 -5.928405 0.968072 -3.097825 77 1 0 -5.581183 2.708673 -2.910391 78 1 0 -4.477456 1.488628 -2.191843 79 6 0 -5.840848 3.266652 -0.016224 80 1 0 -5.904548 4.140022 -0.683189 81 1 0 -6.428751 3.464011 0.891164 82 1 0 -4.794416 3.098390 0.274659 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2724.054628 Sum of electronic and thermal Energies= -2724.005745 Sum of electronic and thermal Enthalpies= -2724.004801 Sum of electronic and thermal Free Energies= -2724.138359 RuC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 6.959926 -0.070694 -0.559739 2 6 0 5.136601 -0.047671 -0.335583 3 6 0 3.853453 -0.020985 -0.232751 4 6 0 2.564295 -0.007880 -0.151474 5 6 0 8.841833 0.463461 -1.820008 6 1 0 9.656883 1.099256 -1.480998 7 6 0 7.653362 0.900055 -2.504672 8 1 0 7.420622 1.920438 -2.801035 9 6 0 6.889634 -0.260164 -2.827326 10 1 0 5.944179 -0.271182 -3.366542 11 6 0 8.788424 -0.942265 -1.700892 12 1 0 9.556152 -1.569653 -1.251229 13 6 0 7.568996 -1.402747 -2.310636 14 1 0 7.259095 -2.438680 -2.426346 15 15 0 7.206065 -1.599427 1.185217 16 15 0 7.098710 1.812130 0.804595 17 6 0 7.444126 -3.314542 0.577165 18 1 0 8.356606 -3.385148 -0.029964 19 1 0 7.526865 -4.009909 1.426467 20 1 0 6.583106 -3.601870 -0.042625 21 6 0 5.794867 -1.797659 2.336927 22 1 0 4.913893 -2.118173 1.763459 23 1 0 6.032358 -2.555426 3.098329 24 1 0 5.556166 -0.848125 2.830536 25 6 0 8.652265 -1.341689 2.285288 26 1 0 8.743476 -2.165085 3.009860 27 1 0 9.570153 -1.288067 1.682104 28 1 0 8.542578 -0.396843 2.834923 29 6 0 8.792141 2.352594 1.262604 30 1 0 8.747093 3.242410 1.908963 31 1 0 9.322544 1.549394 1.792108 32 1 0 9.358003 2.603931 0.354667 33 6 0 6.210386 1.796722 2.408894 34 1 0 6.660908 1.069430 3.097789 35 1 0 6.259650 2.792842 2.873563 36 1 0 5.157722 1.528858 2.240199 37 6 0 6.391916 3.287515 -0.022912 38 1 0 6.444698 4.168246 0.635128 39 1 0 6.948777 3.496042 -0.946782 40 1 0 5.343747 3.084275 -0.284800 41 44 0 -6.959910 -0.070701 0.559731 42 6 0 -5.136594 -0.047688 0.335510 43 6 0 -3.853446 -0.021016 0.232665 44 6 0 -2.564288 -0.007932 0.151389 45 6 0 -8.841867 0.463279 1.820000 46 1 0 -9.657006 1.098954 1.480981 47 6 0 -7.653438 0.900046 2.504627 48 1 0 -7.420819 1.920470 2.800944 49 6 0 -6.889561 -0.260062 2.827321 50 1 0 -5.944098 -0.270940 3.366524 51 6 0 -8.788283 -0.942446 1.700949 52 1 0 -9.555938 -1.569949 1.251322 53 6 0 -7.568792 -1.402754 2.310693 54 1 0 -7.258763 -2.438645 2.426439 55 15 0 -7.206090 -1.599408 -1.185244 56 15 0 -7.098738 1.812159 -0.804550 57 6 0 -7.444030 -3.314544 -0.577206 58 1 0 -8.356470 -3.385215 0.029976 59 1 0 -7.526780 -4.009900 -1.426515 60 1 0 -6.582958 -3.601836 0.042529 61 6 0 -5.794963 -1.797577 -2.337053 62 1 0 -4.913940 -2.118066 -1.763647 63 1 0 -6.032482 -2.555351 -3.098440 64 1 0 -5.556326 -0.848037 -2.830678 65 6 0 -8.652378 -1.341697 -2.285204 66 1 0 -8.743609 -2.165073 -3.009797 67 1 0 -9.570224 -1.288130 -1.681952 68 1 0 -8.542767 -0.396828 -2.834814 69 6 0 -8.792192 2.352658 -1.262431 70 1 0 -8.747177 3.242489 -1.908773 71 1 0 -9.322639 1.549475 -1.791918 72 1 0 -9.357990 2.603980 -0.354450 73 6 0 -6.210527 1.796780 -2.408912 74 1 0 -6.661115 1.069522 -3.097798 75 1 0 -6.259803 2.792917 -2.873545 76 1 0 -5.157856 1.528891 -2.240301 77 6 0 -6.391860 3.287515 0.022938 78 1 0 -6.444662 4.168256 -0.635087 79 1 0 -6.948658 3.496043 0.946844 80 1 0 -5.343680 3.084248 0.284758 81 6 0 1.283927 0.001950 -0.071941 82 6 0 -1.283915 0.001931 0.071948 83 6 0 0.000007 0.004363 0.000037 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2762.123430 Sum of electronic and thermal Energies= -2762.073524 Sum of electronic and thermal Enthalpies= -2762.072580 Sum of electronic and thermal Free Energies= -2762.208836 RuC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 7.616861 -0.039798 -0.577118 2 6 0 5.778026 0.100260 -0.407976 3 6 0 4.499559 0.151993 -0.309847 4 6 0 3.203569 0.189871 -0.222273 5 6 0 9.597026 0.369192 -1.720143 6 1 0 10.448666 0.914654 -1.317452 7 6 0 8.487809 0.938112 -2.439881 8 1 0 8.358423 1.987647 -2.693645 9 6 0 7.635526 -0.131082 -2.843521 10 1 0 6.719063 -0.034002 -3.422433 11 6 0 9.414047 -1.029969 -1.668232 12 1 0 10.097631 -1.744023 -1.213655 13 6 0 8.190407 -1.350478 -2.351310 14 1 0 7.793451 -2.348487 -2.524352 15 15 0 7.566566 -1.639538 1.113205 16 15 0 7.953357 1.722446 0.912530 17 6 0 6.805508 -3.192723 0.505152 18 1 0 7.376609 -3.570846 -0.354004 19 1 0 6.795167 -3.958130 1.296166 20 1 0 5.776599 -2.985860 0.178102 21 6 0 6.598889 -1.285385 2.629743 22 1 0 5.585786 -0.963917 2.351035 23 1 0 6.535643 -2.191194 3.251045 24 1 0 7.077958 -0.492645 3.219626 25 6 0 9.188636 -2.197207 1.767506 26 1 0 9.039659 -2.968693 2.538304 27 1 0 9.791104 -2.622156 0.952816 28 1 0 9.740576 -1.354988 2.205442 29 6 0 9.301004 1.537311 2.145719 30 1 0 9.460611 2.483103 2.685440 31 1 0 9.048057 0.756682 2.876052 32 1 0 10.232110 1.252465 1.635031 33 6 0 6.513342 2.265421 1.907293 34 1 0 6.132207 1.446755 2.529003 35 1 0 6.799671 3.109677 2.552281 36 1 0 5.711250 2.580684 1.225722 37 6 0 8.416915 3.269631 0.040453 38 1 0 8.519157 4.093577 0.763140 39 1 0 9.370781 3.141892 -0.489306 40 1 0 7.635652 3.524854 -0.689137 41 44 0 -7.616566 -0.038839 0.577330 42 6 0 -5.777859 0.100803 0.406870 43 6 0 -4.499448 0.152333 0.307896 44 6 0 -3.203502 0.190131 0.219652 45 6 0 -9.593968 0.377684 1.722811 46 1 0 -10.443873 0.926577 1.321121 47 6 0 -8.481784 0.942210 2.441385 48 1 0 -8.348084 1.991201 2.695198 49 6 0 -7.633151 -0.130410 2.843598 50 1 0 -6.715651 -0.037087 3.421483 51 6 0 -9.416634 -1.022127 1.670133 52 1 0 -10.103765 -1.733282 1.216385 53 6 0 -8.193309 -1.347496 2.351586 54 1 0 -7.800086 -2.347070 2.524092 55 15 0 -7.567297 -1.641949 -1.109917 56 15 0 -7.953676 1.720705 -0.915420 57 6 0 -6.803583 -3.193279 -0.500432 58 1 0 -7.373098 -3.570824 0.360013 59 1 0 -6.793357 -3.959875 -1.290295 60 1 0 -5.774495 -2.984677 -0.175054 61 6 0 -6.602508 -1.289735 -2.628728 62 1 0 -5.589346 -0.966439 -2.352362 63 1 0 -6.539188 -2.196768 -3.248226 64 1 0 -7.083606 -0.498854 -3.219427 65 6 0 -9.189867 -2.202535 -1.760476 66 1 0 -9.041377 -2.974745 -2.530645 67 1 0 -9.790011 -2.627382 -0.944033 68 1 0 -9.743856 -1.361578 -2.198296 69 6 0 -9.303181 1.533722 -2.146243 70 1 0 -9.463580 2.478612 -2.687312 71 1 0 -9.051295 0.751874 -2.875648 72 1 0 -10.233502 1.249667 -1.633700 73 6 0 -6.514840 2.261264 -1.913230 74 1 0 -6.135134 1.441624 -2.534518 75 1 0 -6.801697 3.104837 -2.558878 76 1 0 -5.711534 2.577008 -1.233312 77 6 0 -8.414832 3.269776 -0.045450 78 1 0 -8.517971 4.092434 -0.769476 79 1 0 -9.367697 3.143644 0.486488 80 1 0 -7.631954 3.525868 0.682099 81 6 0 1.929463 0.214371 -0.132583 82 6 0 0.637752 0.226331 -0.044198 83 6 0 -1.929426 0.214520 0.129493 84 6 0 -0.637731 0.226368 0.040864 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2800.159669 Sum of electronic and thermal Energies= -2800.108969 Sum of electronic and thermal Enthalpies= -2800.108025 Sum of electronic and thermal Free Energies= -2800.247015 RuC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 8.249490 -0.073576 -0.561559 2 6 0 6.422080 -0.045551 -0.346787 3 6 0 5.139829 -0.014943 -0.251424 4 6 0 3.848722 0.002549 -0.179298 5 6 0 10.137455 0.451755 -1.814081 6 1 0 10.953672 1.084538 -1.472225 7 6 0 8.953776 0.892367 -2.504595 8 1 0 8.725991 1.913393 -2.802566 9 6 0 8.186595 -0.264973 -2.829053 10 1 0 7.242904 -0.272574 -3.371408 11 6 0 10.077568 -0.953739 -1.693603 12 1 0 10.840546 -1.583837 -1.239722 13 6 0 8.859193 -1.409868 -2.308642 14 1 0 8.545202 -2.444577 -2.424277 15 15 0 8.478642 -1.598196 1.187779 16 15 0 8.381059 1.810273 0.799975 17 6 0 8.716119 -3.315657 0.585371 18 1 0 9.632367 -3.390315 -0.015598 19 1 0 8.791029 -4.009480 1.436659 20 1 0 7.858339 -3.601723 -0.039489 21 6 0 7.060237 -1.791948 2.331599 22 1 0 6.181737 -2.110472 1.753273 23 1 0 7.291415 -2.549809 3.094853 24 1 0 6.820838 -0.841556 2.823162 25 6 0 9.918785 -1.343269 2.296903 26 1 0 10.004089 -2.166242 3.022682 27 1 0 10.840104 -1.291759 1.698778 28 1 0 9.807815 -0.397709 2.845092 29 6 0 10.072247 2.350620 1.267411 30 1 0 10.024496 3.241700 1.911849 31 1 0 10.598555 1.547615 1.801331 32 1 0 10.643648 2.599401 0.362228 33 6 0 7.483627 1.799636 2.399383 34 1 0 7.929936 1.073814 3.092515 35 1 0 7.530613 2.796930 2.861734 36 1 0 6.431867 1.531744 2.225258 37 6 0 7.680706 3.285540 -0.033527 38 1 0 7.730808 4.167317 0.623317 39 1 0 8.242874 3.491613 -0.954720 40 1 0 6.633760 3.083007 -0.300821 41 44 0 -8.249536 -0.073573 0.561529 42 6 0 -6.422109 -0.045498 0.346902 43 6 0 -5.139845 -0.014981 0.251684 44 6 0 -3.848734 0.002469 0.179626 45 6 0 -10.137654 0.451649 1.813859 46 1 0 -10.953892 1.084355 1.471909 47 6 0 -8.954074 0.892375 2.504471 48 1 0 -8.726399 1.913429 2.802432 49 6 0 -8.186828 -0.264891 2.829034 50 1 0 -7.243185 -0.272397 3.371474 51 6 0 -10.077646 -0.953845 1.693444 52 1 0 -10.840533 -1.584020 1.239516 53 6 0 -8.859288 -1.409858 2.308599 54 1 0 -8.545224 -2.444538 2.424293 55 15 0 -8.478500 -1.598205 -1.187822 56 15 0 -8.381040 1.810278 -0.800011 57 6 0 -8.715948 -3.315672 -0.585418 58 1 0 -9.632236 -3.390364 0.015487 59 1 0 -8.790768 -4.009504 -1.436707 60 1 0 -7.858201 -3.601696 0.039505 61 6 0 -7.060009 -1.791919 -2.331541 62 1 0 -6.181540 -2.110414 -1.753152 63 1 0 -7.291111 -2.549795 -3.094804 64 1 0 -6.820604 -0.841526 -2.823098 65 6 0 -9.918578 -1.343335 -2.297042 66 1 0 -10.003798 -2.166307 -3.022831 67 1 0 -10.839941 -1.291867 -1.698979 68 1 0 -9.807610 -0.397767 -2.845217 69 6 0 -10.072208 2.350593 -1.267555 70 1 0 -10.024433 3.241680 -1.911983 71 1 0 -10.598460 1.547581 -1.801518 72 1 0 -10.643676 2.599353 -0.362409 73 6 0 -7.483504 1.799669 -2.399361 74 1 0 -7.929761 1.073849 -3.092530 75 1 0 -7.530473 2.796968 -2.861705 76 1 0 -6.431751 1.531790 -2.225172 77 6 0 -7.680768 3.285557 0.033540 78 1 0 -7.730834 4.167332 -0.623310 79 1 0 -8.243004 3.491624 0.954692 80 1 0 -6.633837 3.083038 0.300907 81 6 0 2.569146 0.016853 -0.110937 82 6 0 -2.569158 0.016831 0.111247 83 6 0 -1.283204 0.024522 0.054044 84 6 0 -0.000006 0.027576 0.000169 85 6 0 1.283188 0.024469 -0.053789 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2838.225494 Sum of electronic and thermal Energies= -2838.173673 Sum of electronic and thermal Enthalpies= -2838.172729 Sum of electronic and thermal Free Energies= -2838.313981 RuC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 8.901301 -0.037807 -0.574652 2 6 0 7.066855 0.036270 -0.337612 3 6 0 5.789788 0.092412 -0.232378 4 6 0 4.493056 0.132423 -0.160665 5 6 0 10.740485 0.639831 -1.837367 6 1 0 11.526098 1.304973 -1.484629 7 6 0 9.524528 1.043199 -2.489726 8 1 0 9.235651 2.062286 -2.737902 9 6 0 8.808419 -0.139347 -2.840988 10 1 0 7.855773 -0.176820 -3.365976 11 6 0 10.760206 -0.770160 -1.767122 12 1 0 11.565680 -1.375507 -1.354850 13 6 0 9.553520 -1.263593 -2.377975 14 1 0 9.290748 -2.308225 -2.527155 15 15 0 9.096551 -1.698660 1.046128 16 15 0 9.133625 1.691852 0.961447 17 6 0 9.339069 -3.356994 0.297120 18 1 0 10.270259 -3.380802 -0.285049 19 1 0 9.390154 -4.124558 1.084396 20 1 0 8.496218 -3.581159 -0.371612 21 6 0 7.647275 -1.977251 2.131935 22 1 0 6.794251 -2.282281 1.510260 23 1 0 7.868865 -2.767135 2.865096 24 1 0 7.371691 -1.055177 2.656993 25 6 0 10.510583 -1.577259 2.211923 26 1 0 10.585670 -2.490641 2.821342 27 1 0 11.444436 -1.443793 1.646924 28 1 0 10.381354 -0.718563 2.884785 29 6 0 10.846437 2.088898 1.489476 30 1 0 10.839114 2.914187 2.217865 31 1 0 11.324596 1.211599 1.944339 32 1 0 11.439620 2.393766 0.616298 33 6 0 8.210124 1.589520 2.541317 34 1 0 8.611368 0.787473 3.175475 35 1 0 8.295059 2.541041 3.087096 36 1 0 7.151377 1.384295 2.329940 37 6 0 8.537867 3.274392 0.251868 38 1 0 8.649668 4.094200 0.977910 39 1 0 9.113591 3.514397 -0.652807 40 1 0 7.479694 3.168087 -0.025898 41 44 0 -8.901301 -0.037737 0.574602 42 6 0 -7.066854 0.036164 0.337493 43 6 0 -5.789780 0.092201 0.232300 44 6 0 -4.493038 0.132150 0.160733 45 6 0 -10.740320 0.640382 1.837291 46 1 0 -11.525802 1.305647 1.484492 47 6 0 -9.524271 1.043573 2.489584 48 1 0 -9.235188 2.062624 2.737661 49 6 0 -8.808389 -0.139084 2.840942 50 1 0 -7.855743 -0.176697 3.365920 51 6 0 -10.760325 -0.769612 1.767174 52 1 0 -11.565927 -1.374836 1.354973 53 6 0 -9.553723 -1.263225 2.378051 54 1 0 -9.291157 -2.307895 2.527332 55 15 0 -9.096798 -1.698768 -1.045968 56 15 0 -9.133411 1.691759 -0.961710 57 6 0 -9.339520 -3.356978 -0.296757 58 1 0 -10.270683 -3.380577 0.285463 59 1 0 -9.390755 -4.124631 -1.083937 60 1 0 -8.496668 -3.581182 0.371961 61 6 0 -7.647568 -1.977660 -2.131760 62 1 0 -6.794582 -2.282739 -1.510058 63 1 0 -7.869261 -2.767585 -2.864845 64 1 0 -7.371868 -1.055669 -2.656903 65 6 0 -10.510834 -1.577323 -2.211751 66 1 0 -10.586017 -2.490741 -2.821105 67 1 0 -11.444667 -1.443732 -1.646747 68 1 0 -10.381542 -0.718687 -2.884676 69 6 0 -10.846176 2.088990 -1.489758 70 1 0 -10.838735 2.914119 -2.218325 71 1 0 -11.324515 1.211677 -1.944407 72 1 0 -11.439265 2.394158 -0.616620 73 6 0 -8.209956 1.589134 -2.541590 74 1 0 -8.611331 0.787085 -3.175663 75 1 0 -8.294772 2.540616 -3.087455 76 1 0 -7.151231 1.383781 -2.330227 77 6 0 -8.537428 3.274297 -0.252317 78 1 0 -8.649160 4.094047 -0.978434 79 1 0 -9.113082 3.514461 0.652360 80 1 0 -7.479256 3.167888 0.025414 81 6 0 3.217460 0.162629 -0.101685 82 6 0 -3.217434 0.162384 0.101958 83 6 0 -1.924362 0.181897 0.055554 84 6 0 1.924396 0.182102 -0.055071 85 6 0 -0.646298 0.191809 0.018617 86 6 0 0.646334 0.191900 -0.018031 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2876.264165 Sum of electronic and thermal Energies= -2876.211332 Sum of electronic and thermal Enthalpies= -2876.210387 Sum of electronic and thermal Free Energies= -2876.355267 RuC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 9.538118 -0.077378 -0.562481 2 6 0 7.707209 -0.044777 -0.353374 3 6 0 6.426026 -0.010518 -0.262213 4 6 0 5.133353 0.011105 -0.194778 5 6 0 11.429005 0.442121 -1.810764 6 1 0 12.245997 1.073074 -1.467367 7 6 0 10.248239 0.885114 -2.504807 8 1 0 10.023440 1.906479 -2.803858 9 6 0 9.478723 -0.270445 -2.829796 10 1 0 8.535850 -0.275951 -3.373585 11 6 0 11.365037 -0.963232 -1.689104 12 1 0 12.125110 -1.594933 -1.232623 13 6 0 10.147194 -1.416702 -2.307137 14 1 0 9.830511 -2.450623 -2.422416 15 15 0 9.754528 -1.599289 1.189305 16 15 0 9.665132 1.806445 0.797452 17 6 0 9.991828 -3.318349 0.590642 18 1 0 10.910818 -3.395578 -0.005833 19 1 0 10.061110 -4.011326 1.443096 20 1 0 9.136532 -3.603432 -0.038064 21 6 0 8.330884 -1.790408 2.327269 22 1 0 7.454276 -2.107363 1.745249 23 1 0 8.557453 -2.548477 3.091705 24 1 0 8.090812 -0.839511 2.817508 25 6 0 11.190002 -1.347164 2.305552 26 1 0 11.270892 -2.170243 3.031724 27 1 0 12.113882 -1.296853 1.711279 28 1 0 11.078103 -0.401398 2.853237 29 6 0 11.354813 2.346448 1.271640 30 1 0 11.305462 3.238492 1.914641 31 1 0 11.877996 1.543469 1.808702 32 1 0 11.930205 2.593136 0.368398 33 6 0 8.761451 1.799137 2.393508 34 1 0 9.204547 1.073948 3.089338 35 1 0 8.807156 2.797076 2.854578 36 1 0 7.710275 1.531550 2.215479 37 6 0 8.969639 3.282219 -0.039557 38 1 0 9.018171 4.164569 0.616635 39 1 0 9.535403 3.486629 -0.958918 40 1 0 7.923493 3.080434 -0.310550 41 44 0 -9.538096 -0.077368 0.562392 42 6 0 -7.707199 -0.044772 0.353176 43 6 0 -6.425999 -0.010727 0.262166 44 6 0 -5.133315 0.010719 0.194908 45 6 0 -11.428964 0.442035 1.810743 46 1 0 -12.246014 1.072927 1.467373 47 6 0 -10.248195 0.885118 2.504728 48 1 0 -10.023449 1.906503 2.803749 49 6 0 -9.478591 -0.270384 2.829707 50 1 0 -8.535694 -0.275818 3.373455 51 6 0 -11.364911 -0.963318 1.689117 52 1 0 -12.124963 -1.595077 1.232683 53 6 0 -10.147011 -1.416697 2.307100 54 1 0 -9.830256 -2.450596 2.422384 55 15 0 -9.754602 -1.599251 -1.189408 56 15 0 -9.665169 1.806490 -0.797487 57 6 0 -9.991877 -3.318314 -0.590746 58 1 0 -10.910834 -3.395547 0.005779 59 1 0 -10.061205 -4.011284 -1.443201 60 1 0 -9.136546 -3.603404 0.037912 61 6 0 -8.331024 -1.790385 -2.327453 62 1 0 -7.454387 -2.107351 -1.745482 63 1 0 -8.557647 -2.548455 -3.091872 64 1 0 -8.090966 -0.839496 -2.817712 65 6 0 -11.190139 -1.347101 -2.305568 66 1 0 -11.271080 -2.170172 -3.031744 67 1 0 -12.113984 -1.296788 -1.711240 68 1 0 -11.078262 -0.401331 -2.853248 69 6 0 -11.354880 2.346551 -1.271505 70 1 0 -11.305565 3.238608 -1.914491 71 1 0 -11.878134 1.543596 -1.808534 72 1 0 -11.930181 2.593234 -0.368203 73 6 0 -8.761642 1.799201 -2.393630 74 1 0 -9.204829 1.074047 -3.089438 75 1 0 -8.807363 2.797155 -2.854666 76 1 0 -7.710457 1.531578 -2.215710 77 6 0 -8.969555 3.282227 0.039487 78 1 0 -9.018114 4.164589 -0.616688 79 1 0 -9.535232 3.486642 0.958899 80 1 0 -7.923392 3.080402 0.310386 81 6 0 3.854762 0.029599 -0.132464 82 6 0 -3.854712 0.029251 0.132816 83 6 0 1.285008 0.049416 -0.039532 84 6 0 2.567211 0.041762 -0.083227 85 6 0 -2.567156 0.041502 0.083739 86 6 0 -1.284948 0.049246 0.040201 87 6 0 0.000030 0.051484 0.000364 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2914.327151 Sum of electronic and thermal Energies= -2914.273413 Sum of electronic and thermal Enthalpies= -2914.272469 Sum of electronic and thermal Free Energies= -2914.418783 RuC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 10.187034 -0.048397 -0.574102 2 6 0 8.351269 0.026487 -0.341042 3 6 0 7.074829 0.085345 -0.237331 4 6 0 5.777921 0.129353 -0.167059 5 6 0 12.027442 0.623450 -1.836439 6 1 0 12.813736 1.287967 -1.483988 7 6 0 10.812859 1.027574 -2.491087 8 1 0 10.525965 2.046512 -2.742007 9 6 0 10.095537 -0.154604 -2.840901 10 1 0 9.143064 -0.191522 -3.366262 11 6 0 12.044668 -0.786563 -1.763517 12 1 0 12.848546 -1.392507 -1.349008 13 6 0 10.837945 -1.279276 -2.374963 14 1 0 10.573429 -2.323684 -2.522451 15 15 0 10.374968 -1.704731 1.050696 16 15 0 10.407675 1.688085 0.954099 17 6 0 10.619575 -3.365691 0.307719 18 1 0 11.551862 -3.390850 -0.272637 19 1 0 10.669249 -4.130964 1.097311 20 1 0 9.778210 -3.592032 -0.362164 21 6 0 8.923122 -1.980964 2.133879 22 1 0 8.070374 -2.283590 1.510646 23 1 0 9.141561 -2.771644 2.867123 24 1 0 8.648676 -1.058525 2.658982 25 6 0 11.785481 -1.580663 2.220861 26 1 0 11.858110 -2.491403 2.834543 27 1 0 12.721129 -1.449993 1.658173 28 1 0 11.654731 -0.718779 2.889397 29 6 0 12.116888 2.092974 1.488580 30 1 0 12.104494 2.925568 2.208546 31 1 0 12.592956 1.220660 1.955258 32 1 0 12.715080 2.389155 0.615863 33 6 0 9.478456 1.590241 2.531095 34 1 0 9.878640 0.790841 3.169349 35 1 0 9.559491 2.543704 3.074065 36 1 0 8.420919 1.382323 2.316257 37 6 0 9.810151 3.266213 0.235940 38 1 0 9.912859 4.088971 0.959978 39 1 0 10.391259 3.505739 -0.665418 40 1 0 8.754549 3.153954 -0.049214 41 44 0 -10.187055 -0.048378 0.574057 42 6 0 -8.351283 0.026498 0.341066 43 6 0 -7.074833 0.085365 0.237482 44 6 0 -5.777918 0.129380 0.167352 45 6 0 -12.027562 0.623401 1.836288 46 1 0 -12.813893 1.287840 1.483775 47 6 0 -10.813032 1.027648 2.490961 48 1 0 -10.526223 2.046620 2.741837 49 6 0 -10.095636 -0.154458 2.840866 50 1 0 -9.143179 -0.191278 3.366262 51 6 0 -12.044682 -0.786618 1.763449 52 1 0 -12.848499 -1.392644 1.348944 53 6 0 -10.837945 -1.279211 2.374962 54 1 0 -10.573356 -2.323592 2.522509 55 15 0 -10.374902 -1.704754 -1.050708 56 15 0 -10.407674 1.688063 -0.954189 57 6 0 -10.619393 -3.365715 -0.307697 58 1 0 -11.551668 -3.390924 0.272678 59 1 0 -10.669036 -4.131003 -1.097276 60 1 0 -9.778001 -3.591996 0.362172 61 6 0 -8.923062 -1.980915 -2.133920 62 1 0 -8.070276 -2.283470 -1.510706 63 1 0 -9.141473 -2.771626 -2.867138 64 1 0 -8.648694 -1.058470 -2.659054 65 6 0 -11.785442 -1.580791 -2.220852 66 1 0 -11.858032 -2.491548 -2.834514 67 1 0 -12.721088 -1.450159 -1.658151 68 1 0 -11.654750 -0.718914 -2.889409 69 6 0 -12.116874 2.092877 -1.488769 70 1 0 -12.104472 2.925445 -2.208766 71 1 0 -12.592894 1.220531 -1.955436 72 1 0 -12.715115 2.389073 -0.616089 73 6 0 -9.478358 1.590217 -2.531128 74 1 0 -9.878464 0.790782 -3.169387 75 1 0 -9.559397 2.543660 -3.074131 76 1 0 -8.420824 1.382352 -2.316217 77 6 0 -9.810247 3.266230 -0.236035 78 1 0 -9.912942 4.088966 -0.960102 79 1 0 -10.391417 3.505761 0.665281 80 1 0 -8.754659 3.154016 0.049184 81 6 0 4.502757 0.164806 -0.109746 82 6 0 -4.502750 0.164747 0.110057 83 6 0 1.931635 0.207806 -0.037171 84 6 0 3.209748 0.190587 -0.067639 85 6 0 -3.209740 0.190506 0.067966 86 6 0 0.639436 0.216237 -0.011267 87 6 0 -1.931629 0.207755 0.037435 88 6 0 -0.639433 0.216243 0.011427 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2952.367423 Sum of electronic and thermal Energies= -2952.312664 Sum of electronic and thermal Enthalpies= -2952.311720 Sum of electronic and thermal Free Energies= -2952.461702 RuC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 10.826054 -0.082217 -0.562840 2 6 0 8.992018 -0.045157 -0.358141 3 6 0 7.711877 -0.007389 -0.269886 4 6 0 6.417891 0.017901 -0.204877 5 6 0 12.717126 0.435239 -1.809407 6 1 0 13.533713 1.066576 -1.465722 7 6 0 11.537432 0.877417 -2.505790 8 1 0 11.312951 1.898393 -2.806387 9 6 0 10.768035 -0.278474 -2.829781 10 1 0 9.825371 -0.284500 -3.373920 11 6 0 12.652710 -0.970053 -1.685649 12 1 0 13.412037 -1.601232 -1.227233 13 6 0 11.435691 -1.424131 -2.304947 14 1 0 11.118777 -2.458102 -2.419082 15 15 0 11.031896 -1.602398 1.190237 16 15 0 10.949689 1.800650 0.796661 17 6 0 11.271745 -3.322293 0.594310 18 1 0 12.193715 -3.400297 0.002509 19 1 0 11.336287 -4.014853 1.447478 20 1 0 10.419561 -3.607354 -0.038624 21 6 0 9.602780 -1.793374 2.321529 22 1 0 8.728928 -2.110180 1.735313 23 1 0 9.825457 -2.551184 3.087376 24 1 0 9.360158 -0.842284 2.810146 25 6 0 12.461745 -1.352104 2.314543 26 1 0 12.538935 -2.175968 3.040241 27 1 0 13.388440 -1.301188 1.724715 28 1 0 12.347437 -0.406928 2.862787 29 6 0 12.638108 2.339604 1.277356 30 1 0 12.587531 3.231876 1.919974 31 1 0 13.158576 1.536109 1.816291 32 1 0 13.216924 2.585318 0.376018 33 6 0 10.040076 1.795513 2.389487 34 1 0 10.479576 1.069907 3.087147 35 1 0 10.085112 2.793536 2.850427 36 1 0 8.989353 1.528927 2.207355 37 6 0 10.259348 3.277685 -0.042686 38 1 0 10.306861 4.160246 0.613307 39 1 0 10.828575 3.480686 -0.960234 40 1 0 9.213863 3.077211 -0.317208 41 44 0 -10.826042 -0.082220 0.562857 42 6 0 -8.992010 -0.045160 0.358127 43 6 0 -7.711876 -0.007435 0.269741 44 6 0 -6.417897 0.017806 0.204599 45 6 0 -12.717098 0.435214 1.809462 46 1 0 -13.533693 1.066550 1.465797 47 6 0 -11.537395 0.877391 2.505830 48 1 0 -11.312915 1.898365 2.806434 49 6 0 -10.767985 -0.278500 2.829795 50 1 0 -9.825313 -0.284527 3.373920 51 6 0 -12.652677 -0.970076 1.685688 52 1 0 -13.412008 -1.601254 1.227278 53 6 0 -11.435645 -1.424155 2.304961 54 1 0 -11.118725 -2.458124 2.419083 55 15 0 -11.031918 -1.602377 -1.190235 56 15 0 -10.949703 1.800660 -0.796616 57 6 0 -11.271699 -3.322290 -0.594334 58 1 0 -12.193642 -3.400330 -0.002494 59 1 0 -11.336262 -4.014833 -1.447515 60 1 0 -10.419480 -3.607347 0.038556 61 6 0 -9.602841 -1.793287 -2.321587 62 1 0 -8.728955 -2.110075 -1.735412 63 1 0 -9.825523 -2.551088 -3.087440 64 1 0 -9.360270 -0.842177 -2.810193 65 6 0 -12.461816 -1.352095 -2.314481 66 1 0 -12.539016 -2.175947 -3.040192 67 1 0 -13.388489 -1.301210 -1.724617 68 1 0 -12.347549 -0.406907 -2.862712 69 6 0 -12.638131 2.339619 -1.277275 70 1 0 -12.587566 3.231895 -1.919888 71 1 0 -13.158609 1.536127 -1.816206 72 1 0 -13.216932 2.585327 -0.375926 73 6 0 -10.040124 1.795537 -2.389461 74 1 0 -10.479631 1.069930 -3.087116 75 1 0 -10.085175 2.793562 -2.850397 76 1 0 -8.989394 1.528958 -2.207354 77 6 0 -10.259345 3.277689 0.042730 78 1 0 -10.306869 4.160254 -0.613255 79 1 0 -10.828554 3.480682 0.960290 80 1 0 -9.213854 3.077213 0.317232 81 6 0 5.140314 0.040053 -0.145384 82 6 0 -5.140319 0.040027 0.145141 83 6 0 2.570294 0.068139 -0.061962 84 6 0 3.851465 0.056234 -0.100120 85 6 0 -3.851468 0.056236 0.099958 86 6 0 -2.570292 0.068101 0.061952 87 6 0 -1.283879 0.074734 0.029904 88 6 0 0.000003 0.077282 0.000086 89 6 0 1.283885 0.074801 -0.029771 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2990.428518 Sum of electronic and thermal Energies= -2990.372858 Sum of electronic and thermal Enthalpies= -2990.371914 Sum of electronic and thermal Free Energies= -2990.523432 RuC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 11.472751 0.059391 0.573607 2 6 0 7.062453 -0.124101 0.170725 3 6 0 5.787916 -0.163464 0.113309 4 6 0 13.313258 -0.608627 1.836070 5 1 0 14.099628 -1.273352 1.484133 6 6 0 12.099473 -1.012226 2.492678 7 1 0 11.813375 -2.030734 2.746097 8 6 0 11.382013 0.170304 2.840791 9 1 0 10.429584 0.207650 3.366202 10 6 0 13.329519 0.801390 1.760480 11 1 0 14.132599 1.407058 1.344034 12 6 0 12.123098 1.294604 2.372185 13 1 0 11.857928 2.339062 2.517952 14 15 0 11.654530 1.711634 -1.054704 15 15 0 11.683096 -1.682762 -0.947882 16 6 0 11.902152 3.374766 -0.317103 17 1 0 12.835675 3.400638 0.261241 18 1 0 11.950609 4.138022 -1.108717 19 1 0 11.062510 3.603431 0.354154 20 6 0 10.200074 1.986671 -2.134925 21 1 0 9.348128 2.287997 -1.509970 22 1 0 10.415986 2.777664 -2.868574 23 1 0 9.925606 1.063967 -2.659642 24 6 0 13.061239 1.584867 -2.229528 25 1 0 13.132009 2.493583 -2.846438 26 1 0 13.998660 1.455650 -1.669471 27 1 0 12.928207 0.720704 -2.894708 28 6 0 13.388805 -2.093869 -1.489452 29 1 0 13.371744 -2.933011 -2.201683 30 1 0 13.862099 -1.225938 -1.967152 31 1 0 13.992351 -2.381873 -0.617714 32 6 0 10.747448 -1.589033 -2.521537 33 1 0 11.145836 -0.791691 -3.163553 34 1 0 10.824929 -2.544051 -3.062272 35 1 0 9.691134 -1.379088 -2.302664 36 6 0 11.085413 -3.257369 -0.221890 37 1 0 11.179826 -4.082533 -0.944309 38 1 0 11.672194 -3.496393 0.675926 39 1 0 10.032363 -3.140351 0.070713 40 44 0 -11.472719 0.059452 -0.573688 41 6 0 -7.062435 -0.123848 -0.170430 42 6 0 -5.787904 -0.163135 -0.112869 43 6 0 -13.313134 -0.608507 -1.836262 44 1 0 -14.099454 -1.273329 -1.484398 45 6 0 -12.099315 -1.011940 -2.492907 46 1 0 -11.813162 -2.030392 -2.746488 47 6 0 -11.381922 0.170685 -2.840841 48 1 0 -10.429494 0.208164 -3.366246 49 6 0 -13.329486 0.801499 -1.760476 50 1 0 -14.132608 1.407054 -1.343948 51 6 0 -12.123084 1.294874 -2.372092 52 1 0 -11.857978 2.339367 -2.517721 53 15 0 -11.654733 1.711469 1.054824 54 15 0 -11.682964 -1.682908 0.947581 55 6 0 -11.902348 3.374696 0.317435 56 1 0 -12.835805 3.400595 -0.261013 57 1 0 -11.950943 4.137839 1.109149 58 1 0 -11.062644 3.603499 -0.353696 59 6 0 -10.200421 1.986432 2.135258 60 1 0 -9.348397 2.287791 1.510424 61 1 0 -10.416428 2.777389 2.868917 62 1 0 -9.926024 1.063703 2.659964 63 6 0 -13.061598 1.584437 2.229428 64 1 0 -13.132455 2.492997 2.846557 65 1 0 -13.998940 1.455362 1.669202 66 1 0 -12.928675 0.720104 2.894409 67 6 0 -13.388681 -2.094390 1.488858 68 1 0 -13.371554 -2.933559 2.201054 69 1 0 -13.862242 -1.226580 1.966515 70 1 0 -13.992027 -2.382490 0.617009 71 6 0 -10.747570 -1.589280 2.521396 72 1 0 -11.146209 -0.792135 3.163503 73 1 0 -10.824964 -2.544416 3.061936 74 1 0 -9.691258 -1.379111 2.302736 75 6 0 -11.084934 -3.257313 0.221436 76 1 0 -11.179332 -4.082613 0.943700 77 1 0 -11.671548 -3.496267 -0.676508 78 1 0 -10.031860 -3.140087 -0.070997 79 6 0 4.494745 -0.194058 0.072213 80 6 0 -4.494734 -0.193707 -0.071689 81 6 0 1.924872 -0.231710 0.022536 82 6 0 3.216980 -0.216809 0.043669 83 6 0 -3.216971 -0.216583 -0.043230 84 6 0 0.645854 -0.239194 0.007338 85 6 0 -1.924861 -0.231631 -0.022232 86 6 0 -0.645844 -0.239200 -0.007119 87 6 0 -9.635388 -0.015776 -0.343646 88 6 0 -8.359680 -0.076721 -0.240793 89 6 0 9.635414 -0.015833 0.343692 90 6 0 8.359699 -0.076885 0.240964 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3028.470053 Sum of electronic and thermal Energies= -3028.413378 Sum of electronic and thermal Enthalpies= -3028.412434 Sum of electronic and thermal Free Energies= -3028.567525 RuC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -12.113405 -0.088306 0.563101 2 6 0 -7.702383 0.022602 0.209711 3 6 0 -6.425856 0.048429 0.151422 4 6 0 -14.005148 0.425920 1.808149 5 1 0 -14.822244 1.056311 1.463933 6 6 0 -12.826813 0.869303 2.506110 7 1 0 -12.603772 1.890426 2.807243 8 6 0 -12.056012 -0.285659 2.829857 9 1 0 -11.113447 -0.290576 3.374157 10 6 0 -13.938590 -0.979319 1.683578 11 1 0 -14.696543 -1.611302 1.224024 12 6 0 -12.721650 -1.432011 2.304070 13 1 0 -12.403206 -2.465544 2.417815 14 15 0 -12.310247 -1.607142 -1.190804 15 15 0 -12.234646 1.793749 -0.795889 16 6 0 -12.550800 -3.327904 -0.596981 17 1 0 -13.474828 -3.407025 -0.008515 18 1 0 -12.611508 -4.020192 -1.450652 19 1 0 -11.700681 -3.612402 0.038973 20 6 0 -10.877277 -1.797347 -2.317569 21 1 0 -10.005051 -2.113182 -1.728446 22 1 0 -11.096797 -2.555382 -3.084109 23 1 0 -10.633661 -0.846090 -2.805366 24 6 0 -13.736239 -1.359272 -2.320953 25 1 0 -13.810344 -2.183765 -3.046270 26 1 0 -14.664906 -1.308429 -1.734239 27 1 0 -13.620805 -0.414442 -2.869596 28 6 0 -13.922152 2.332199 -1.281137 29 1 0 -13.870786 3.225036 -1.922920 30 1 0 -14.440407 1.528532 -1.821975 31 1 0 -14.503603 2.576482 -0.381094 32 6 0 -11.321138 1.790510 -2.386646 33 1 0 -11.758197 1.064666 -3.085580 34 1 0 -11.365820 2.788656 -2.847340 35 1 0 -10.270710 1.524640 -2.201826 36 6 0 -11.547740 3.271784 0.044847 37 1 0 -11.594557 4.154448 -0.611058 38 1 0 -12.119178 3.473907 0.961218 39 1 0 -10.502711 3.072103 0.321690 40 44 0 12.113437 -0.088268 -0.562937 41 6 0 7.702372 0.022402 -0.210081 42 6 0 6.425833 0.048109 -0.152018 43 6 0 14.005239 0.425972 -1.807885 44 1 0 14.822325 1.056347 -1.463614 45 6 0 12.826939 0.869384 -2.505886 46 1 0 12.603917 1.890518 -2.806999 47 6 0 12.056145 -0.285563 -2.829702 48 1 0 11.113604 -0.290457 -3.374043 49 6 0 13.938663 -0.979269 -1.683353 50 1 0 14.696588 -1.611270 -1.223778 51 6 0 12.721748 -1.431935 -2.303913 52 1 0 12.403301 -2.465463 -2.417695 53 15 0 12.310200 -1.607136 1.190944 54 15 0 12.234622 1.793755 0.796106 55 6 0 12.550738 -3.327892 0.597095 56 1 0 13.474794 -3.407025 0.008673 57 1 0 12.611382 -4.020204 1.450750 58 1 0 11.700644 -3.612346 -0.038912 59 6 0 10.877196 -1.797343 2.317665 60 1 0 10.004992 -2.113179 1.728509 61 1 0 11.096694 -2.555382 3.084208 62 1 0 10.633557 -0.846091 2.805459 63 6 0 13.736169 -1.359306 2.321132 64 1 0 13.810239 -2.183810 3.046439 65 1 0 14.664851 -1.308478 1.734438 66 1 0 13.620747 -0.414480 2.869782 67 6 0 13.922108 2.332159 1.281473 68 1 0 13.870721 3.224979 1.923278 69 1 0 14.440314 1.528466 1.822320 70 1 0 14.503614 2.576457 0.381470 71 6 0 11.321010 1.790483 2.386804 72 1 0 11.758023 1.064620 3.085746 73 1 0 11.365665 2.788618 2.847525 74 1 0 10.270595 1.524618 2.201905 75 6 0 11.547788 3.271819 -0.044638 76 1 0 11.594569 4.154467 0.611292 77 1 0 12.119288 3.473962 -0.960967 78 1 0 10.502776 3.072152 -0.321554 79 6 0 -5.135852 0.068559 0.107888 80 6 0 5.135820 0.068132 -0.108717 81 6 0 -2.568085 0.095017 0.044666 82 6 0 -3.855721 0.084290 0.072541 83 6 0 3.855687 0.083906 -0.073434 84 6 0 2.568051 0.094723 -0.045581 85 6 0 1.285243 0.101600 -0.021839 86 6 0 -0.000016 0.103716 -0.000416 87 6 0 -1.285275 0.101731 0.020968 88 6 0 10.276590 -0.047229 -0.361010 89 6 0 8.997545 -0.006328 -0.274165 90 6 0 -10.276567 -0.047272 0.361095 91 6 0 -8.997540 -0.006272 0.274046 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3066.529644 Sum of electronic and thermal Energies= -3066.472070 Sum of electronic and thermal Enthalpies= -3066.471126 Sum of electronic and thermal Free Energies= -3066.627788 RuC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 12.758383 -0.070784 -0.573323 2 6 0 7.072972 0.158815 -0.113726 3 6 0 5.779479 0.193319 -0.071911 4 6 0 14.598838 0.594183 -1.835940 5 1 0 15.385177 1.259293 -1.484585 6 6 0 13.385622 0.997005 -2.494218 7 1 0 13.099985 2.015048 -2.749919 8 6 0 12.668270 -0.186001 -2.840692 9 1 0 11.715858 -0.223953 -3.366099 10 6 0 14.614559 -0.815819 -1.757918 11 1 0 15.417118 -1.421039 -1.339809 12 6 0 13.408480 -1.309783 -2.369759 13 1 0 13.143002 -2.354361 -2.513973 14 15 0 12.934886 -1.719008 1.058343 15 15 0 12.958771 1.676464 0.941994 16 6 0 13.186470 -3.383962 0.325760 17 1 0 14.121358 -3.409926 -0.250375 18 1 0 13.233915 -4.145392 1.119196 19 1 0 12.348801 -3.615158 -0.347098 20 6 0 11.477741 -1.993799 2.135205 21 1 0 10.627007 -2.294479 1.508294 22 1 0 11.691497 -2.784871 2.869402 23 1 0 11.202482 -1.070950 2.659316 24 6 0 14.337463 -1.589179 2.238089 25 1 0 14.406726 -2.496090 2.857842 26 1 0 15.276672 -1.460705 1.680872 27 1 0 14.201618 -0.723123 2.900260 28 6 0 14.660900 2.093450 1.490824 29 1 0 14.639185 2.938572 2.195839 30 1 0 15.131405 1.229686 1.978851 31 1 0 15.269771 2.373959 0.620369 32 6 0 12.016550 1.586454 2.512151 33 1 0 12.413407 0.791299 3.157887 34 1 0 12.090203 2.543013 3.050692 35 1 0 10.961558 1.374157 2.289209 36 6 0 12.361196 3.247824 0.208659 37 1 0 12.447851 4.075141 0.929587 38 1 0 12.953329 3.486451 -0.685753 39 1 0 11.310600 3.126391 -0.090927 40 44 0 -12.758323 -0.070814 0.573405 41 6 0 -7.072941 0.158673 0.113469 42 6 0 -5.779451 0.193194 0.071596 43 6 0 -14.598582 0.594173 1.836291 44 1 0 -15.384930 1.259350 1.485086 45 6 0 -13.385262 0.996881 2.494451 46 1 0 -13.099535 2.014891 2.750181 47 6 0 -12.667935 -0.186189 2.840757 48 1 0 -11.715457 -0.224230 3.366037 49 6 0 -14.614393 -0.815824 1.758180 50 1 0 -15.417038 -1.420972 1.340132 51 6 0 -13.408268 -1.309897 2.369842 52 1 0 -13.142829 -2.354500 2.513946 53 15 0 -12.935109 -1.718904 -1.058354 54 15 0 -12.958798 1.676537 -0.941778 55 6 0 -13.186601 -3.383914 -0.325862 56 1 0 -14.121399 -3.409911 0.250417 57 1 0 -13.234180 -4.145279 -1.119353 58 1 0 -12.348829 -3.615178 0.346845 59 6 0 -11.478148 -1.993630 -2.135483 60 1 0 -10.627329 -2.294440 -1.508751 61 1 0 -11.692069 -2.784594 -2.869747 62 1 0 -11.202922 -1.070726 -2.659520 63 6 0 -14.337864 -1.588962 -2.237877 64 1 0 -14.407249 -2.495840 -2.857664 65 1 0 -15.276988 -1.460482 -1.680517 66 1 0 -14.202082 -0.722879 -2.900027 67 6 0 -14.660973 2.093660 -1.490363 68 1 0 -14.639301 2.938829 -2.195322 69 1 0 -15.131595 1.229959 -1.978387 70 1 0 -15.269710 2.374144 -0.619806 71 6 0 -12.016775 1.586537 -2.512052 72 1 0 -12.413745 0.791422 -3.157766 73 1 0 -12.090443 2.543120 -3.050550 74 1 0 -10.961768 1.374177 -2.289239 75 6 0 -12.361027 3.247815 -0.208429 76 1 0 -12.447750 4.075187 -0.929287 77 1 0 -12.953003 3.486415 0.686093 78 1 0 -11.310390 3.126305 0.090983 79 6 0 4.502270 0.220655 -0.043464 80 6 0 -4.502244 0.220533 0.043066 81 6 0 1.931218 0.254248 -0.011912 82 6 0 3.209983 0.240832 -0.023994 83 6 0 -3.209959 0.240716 0.023501 84 6 0 0.639641 0.260942 -0.003497 85 6 0 -1.931194 0.254137 0.011322 86 6 0 -0.639618 0.260881 0.002841 87 6 0 -8.346719 0.116294 0.172518 88 6 0 8.346752 0.116437 -0.172724 89 6 0 -10.919349 0.004166 0.346197 90 6 0 -9.644391 0.066694 0.243835 91 6 0 10.919388 0.004298 -0.346314 92 6 0 9.644426 0.066848 -0.244015 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3104.572195 Sum of electronic and thermal Energies= -3104.513618 Sum of electronic and thermal Enthalpies= -3104.512674 Sum of electronic and thermal Free Energies= -3104.672836 RuC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -13.400404 -0.095663 0.563205 2 6 0 -7.711262 0.054815 0.155369 3 6 0 -6.420218 0.078484 0.112174 4 6 0 -15.293077 0.415393 1.806380 5 1 0 -16.110706 1.044733 1.461490 6 6 0 -14.116210 0.860156 2.505978 7 1 0 -13.894756 1.881480 2.807577 8 6 0 -13.343991 -0.293783 2.829773 9 1 0 -12.401634 -0.297465 3.374426 10 6 0 -15.224290 -0.989797 1.681240 11 1 0 -15.980811 -1.622692 1.220601 12 6 0 -14.007468 -1.440950 2.303103 13 1 0 -13.687489 -2.474019 2.416691 14 15 0 -13.588291 -1.613362 -1.191356 15 15 0 -13.519400 1.785478 -0.795445 16 6 0 -13.829629 -3.334907 -0.599489 17 1 0 -14.755668 -3.415039 -0.014299 18 1 0 -13.886612 -4.026980 -1.453594 19 1 0 -12.981568 -3.618848 0.039455 20 6 0 -12.151377 -1.802851 -2.313416 21 1 0 -11.280791 -2.117532 -1.721284 22 1 0 -12.367615 -2.561240 -3.080551 23 1 0 -11.906867 -0.851463 -2.800514 24 6 0 -15.010211 -1.367891 -2.327540 25 1 0 -15.081186 -2.193100 -3.052370 26 1 0 -15.940947 -1.316965 -1.744135 27 1 0 -14.893446 -0.423502 -2.876697 28 6 0 -15.206005 2.323124 -1.285431 29 1 0 -15.153887 3.216374 -1.926595 30 1 0 -15.721957 1.519120 -1.827995 31 1 0 -15.790139 2.566157 -0.386775 32 6 0 -12.601855 1.784002 -2.384032 33 1 0 -13.036461 1.057891 -3.084210 34 1 0 -12.646156 2.782239 -2.844555 35 1 0 -11.551747 1.518833 -2.196443 36 6 0 -12.836190 3.264661 0.046594 37 1 0 -12.882393 4.147364 -0.609312 38 1 0 -13.409951 3.465918 0.961710 39 1 0 -11.791613 3.065947 0.325849 40 44 0 13.400428 -0.095602 -0.563059 41 6 0 7.711247 0.054489 -0.155708 42 6 0 6.420195 0.078099 -0.112721 43 6 0 15.293128 0.415554 -1.806146 44 1 0 16.110735 1.044888 -1.461195 45 6 0 14.116274 0.860337 -2.505755 46 1 0 13.894810 1.881674 -2.807300 47 6 0 13.344086 -0.293598 -2.829640 48 1 0 12.401744 -0.297265 -3.374320 49 6 0 15.224361 -0.989645 -1.681088 50 1 0 15.980878 -1.622553 -1.220459 51 6 0 14.007566 -1.440783 -2.303015 52 1 0 13.687607 -2.473851 -2.416668 53 15 0 13.588295 -1.613391 1.191425 54 15 0 13.519344 1.785471 0.795698 55 6 0 13.829720 -3.334892 0.599464 56 1 0 14.755792 -3.414957 0.014316 57 1 0 13.886680 -4.027018 1.453527 58 1 0 12.981701 -3.618815 -0.039544 59 6 0 12.151341 -1.803013 2.313413 60 1 0 11.280800 -2.117705 1.721221 61 1 0 12.367583 -2.561436 3.080512 62 1 0 11.906757 -0.851669 2.800557 63 6 0 15.010163 -1.367935 2.327679 64 1 0 15.081139 -2.193186 3.052461 65 1 0 15.940918 -1.316943 1.744310 66 1 0 14.893348 -0.423583 2.876888 67 6 0 15.205928 2.323130 1.285742 68 1 0 15.153779 3.216343 1.926957 69 1 0 15.721890 1.519107 1.828267 70 1 0 15.790068 2.566229 0.387108 71 6 0 12.601767 1.783887 2.384265 72 1 0 13.036380 1.057750 3.084411 73 1 0 12.646033 2.782102 2.844842 74 1 0 11.551671 1.518699 2.196639 75 6 0 12.836114 3.264680 -0.046279 76 1 0 12.882274 4.147349 0.609675 77 1 0 13.409889 3.466002 -0.961371 78 1 0 11.791549 3.065948 -0.325567 79 6 0 -5.141110 0.097880 0.077818 80 6 0 5.141086 0.097540 -0.078452 81 6 0 -2.570609 0.123073 0.031105 82 6 0 -3.852376 0.112492 0.051812 83 6 0 3.852350 0.112198 -0.052535 84 6 0 2.570583 0.122872 -0.031869 85 6 0 1.284145 0.128997 -0.015211 86 6 0 -0.000013 0.131327 -0.000400 87 6 0 -1.284170 0.129125 0.014392 88 6 0 8.986759 0.025450 -0.213761 89 6 0 -8.986763 0.025699 0.213609 90 6 0 -11.560955 -0.050651 0.363993 91 6 0 -10.282973 -0.006478 0.277886 92 6 0 11.560971 -0.050638 -0.363902 93 6 0 10.282979 -0.006581 -0.277897 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3142.630572 Sum of electronic and thermal Energies= -3142.571089 Sum of electronic and thermal Enthalpies= -3142.570145 Sum of electronic and thermal Free Energies= -3142.731993 RuC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -14.043885 -0.082824 0.573443 2 6 0 -7.063996 0.192360 0.069767 3 6 0 -5.787459 0.223543 0.039833 4 6 0 -15.884232 0.579286 1.836188 5 1 0 -16.670674 1.244565 1.485334 6 6 0 -14.671599 0.981697 2.495901 7 1 0 -14.386513 1.999414 2.753411 8 6 0 -13.954099 -0.201574 2.840997 9 1 0 -13.001669 -0.239844 3.366342 10 6 0 -15.899243 -0.830723 1.756148 11 1 0 -16.701264 -1.435725 1.336701 12 6 0 -14.693363 -1.325063 2.368155 13 1 0 -14.427374 -2.369674 2.511032 14 15 0 -14.214951 -1.728155 -1.060535 15 15 0 -14.236733 1.667983 -0.937325 16 6 0 -14.469213 -3.394669 -0.331971 17 1 0 -15.405311 -3.421071 0.242185 18 1 0 -14.515348 -4.154688 -1.126834 19 1 0 -13.633193 -3.627526 0.342365 20 6 0 -12.755326 -2.002362 -2.134405 21 1 0 -11.905544 -2.302050 -1.505737 22 1 0 -12.966894 -2.793681 -2.868967 23 1 0 -12.479710 -1.079342 -2.658093 24 6 0 -15.613922 -1.596729 -2.244720 25 1 0 -15.681501 -2.502391 -2.866496 26 1 0 -16.554759 -1.468950 -1.690119 27 1 0 -15.475910 -0.729307 -2.904684 28 6 0 -15.936051 2.088916 -1.492385 29 1 0 -15.910936 2.938855 -2.191478 30 1 0 -16.403598 1.228306 -1.988873 31 1 0 -16.549612 2.362960 -0.623189 32 6 0 -13.289102 1.581105 -2.504609 33 1 0 -13.684092 0.787221 -3.153093 34 1 0 -13.360334 2.538681 -3.041660 35 1 0 -12.235047 1.367719 -2.278304 36 6 0 -13.639997 3.237234 -0.198544 37 1 0 -13.720888 4.066073 -0.918388 38 1 0 -14.236427 3.475432 0.693129 39 1 0 -12.591330 3.112798 0.106544 40 44 0 14.043888 -0.082802 -0.573422 41 6 0 7.063993 0.192337 -0.069799 42 6 0 5.787456 0.223527 -0.039889 43 6 0 15.884231 0.579367 -1.836140 44 1 0 16.670667 1.244641 -1.485262 45 6 0 14.671597 0.981792 -2.495842 46 1 0 14.386502 1.999515 -2.753317 47 6 0 13.954106 -0.201474 -2.840980 48 1 0 13.001678 -0.239734 -3.366328 49 6 0 15.899255 -0.830644 -1.756151 50 1 0 16.701281 -1.435654 -1.336724 51 6 0 14.693380 -1.324973 -2.368176 52 1 0 14.427400 -2.369581 -2.511091 53 15 0 14.214961 -1.728192 1.060497 54 15 0 14.236720 1.667950 0.937410 55 6 0 14.469216 -3.394681 0.331875 56 1 0 15.405308 -3.421066 -0.242291 57 1 0 14.515356 -4.154728 1.126711 58 1 0 13.633189 -3.627515 -0.342462 59 6 0 12.755344 -2.002432 2.134369 60 1 0 11.905554 -2.302092 1.505699 61 1 0 12.966915 -2.793780 2.868900 62 1 0 12.479739 -1.079430 2.658095 63 6 0 15.613940 -1.596812 2.244679 64 1 0 15.681519 -2.502495 2.866423 65 1 0 16.554774 -1.469017 1.690076 66 1 0 15.475935 -0.729412 2.904673 67 6 0 15.936033 2.088866 1.492499 68 1 0 15.910910 2.938779 2.191623 69 1 0 16.403578 1.228239 1.988958 70 1 0 16.549599 2.362944 0.623317 71 6 0 13.289075 1.581010 2.504682 72 1 0 13.684061 0.787102 3.153140 73 1 0 13.360300 2.538565 3.041772 74 1 0 12.235022 1.367630 2.278360 75 6 0 13.639986 3.237226 0.198682 76 1 0 13.720870 4.066039 0.918556 77 1 0 14.236422 3.475457 -0.692979 78 1 0 12.591321 3.112799 -0.106419 79 6 0 -4.494843 0.248140 0.019952 80 6 0 4.494839 0.248143 -0.020045 81 6 0 -1.924811 0.278552 0.002628 82 6 0 -3.216531 0.266440 0.008630 83 6 0 3.216528 0.266452 -0.008747 84 6 0 -0.645702 0.284568 0.000549 85 6 0 1.924808 0.278564 -0.002762 86 6 0 0.645699 0.284575 -0.000694 87 6 0 8.357888 0.154451 -0.113329 88 6 0 -8.357890 0.154457 0.113297 89 6 0 9.630868 0.109278 -0.174033 90 6 0 -9.630870 0.109267 0.174005 91 6 0 12.203196 -0.006947 -0.348639 92 6 0 10.929030 0.057337 -0.246574 93 6 0 -12.203194 -0.006946 0.348661 94 6 0 -10.929030 0.057333 0.246574 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3180.673960 Sum of electronic and thermal Energies= -3180.613494 Sum of electronic and thermal Enthalpies= -3180.612550 Sum of electronic and thermal Free Energies= -3180.777687 RuCC in triplet: RuC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 3.764167 -0.323497 0.462248 2 6 0 1.925349 -0.181094 0.216914 3 6 0 0.651190 -0.155418 0.071838 4 6 0 5.505736 -1.748847 1.054261 5 1 0 6.233146 -2.162922 0.358553 6 6 0 4.251939 -2.349986 1.415283 7 1 0 3.868730 -3.302817 1.056467 8 6 0 3.643607 -1.516286 2.399752 9 1 0 2.693106 -1.704182 2.895213 10 6 0 5.656437 -0.550516 1.788206 11 1 0 6.522326 0.108495 1.761668 12 6 0 4.492454 -0.392404 2.620294 13 1 0 4.327481 0.398905 3.347691 14 15 0 4.064200 1.966884 0.113916 15 15 0 3.985004 -0.857948 -1.799837 16 6 0 4.400258 2.867678 1.676917 17 1 0 5.336399 2.511254 2.128286 18 1 0 4.490038 3.947118 1.480979 19 1 0 3.576721 2.695676 2.383924 20 6 0 2.632897 2.886759 -0.568430 21 1 0 1.781725 2.774612 0.117243 22 1 0 2.883156 3.952746 -0.676256 23 1 0 2.342951 2.479784 -1.545111 24 6 0 5.466699 2.482902 -0.952877 25 1 0 5.589322 3.576125 -0.922834 26 1 0 6.393157 2.008526 -0.598852 27 1 0 5.293139 2.179787 -1.994596 28 6 0 5.693832 -0.905228 -2.464184 29 1 0 5.678559 -1.130550 -3.541412 30 1 0 6.194970 0.057762 -2.303734 31 1 0 6.269367 -1.686219 -1.948911 32 6 0 3.073837 0.173243 -3.010188 33 1 0 3.486297 1.190548 -3.038817 34 1 0 3.155080 -0.265517 -4.015842 35 1 0 2.016006 0.224250 -2.716732 36 6 0 3.347444 -2.542951 -2.133816 37 1 0 3.447008 -2.794132 -3.200911 38 1 0 3.911999 -3.274500 -1.539323 39 1 0 2.289583 -2.593255 -1.839281 40 44 0 -3.764097 -0.323429 -0.462260 41 6 0 -1.925314 -0.181102 -0.216658 42 6 0 -0.651144 -0.155466 -0.071662 43 6 0 -5.505892 -1.748269 -1.054887 44 1 0 -6.233643 -2.162194 -0.359447 45 6 0 -4.252138 -2.349721 -1.415555 46 1 0 -3.869304 -3.302686 -1.056691 47 6 0 -3.643278 -1.516125 -2.399784 48 1 0 -2.692672 -1.704244 -2.894958 49 6 0 -5.656040 -0.549862 -1.788813 50 1 0 -6.521760 0.109381 -1.762509 51 6 0 -4.491749 -0.391991 -2.620516 52 1 0 -4.326330 0.399322 -3.347805 53 15 0 -4.064096 1.966920 -0.113614 54 15 0 -3.985291 -0.858220 1.799712 55 6 0 -4.399760 2.867995 -1.676537 56 1 0 -5.335789 2.511655 -2.128204 57 1 0 -4.489576 3.947401 -1.480433 58 1 0 -3.576045 2.696103 -2.383365 59 6 0 -2.632925 2.886626 0.569232 60 1 0 -1.781594 2.774602 -0.116265 61 1 0 -2.883186 3.952595 0.677225 62 1 0 -2.343212 2.479437 1.545890 63 6 0 -5.466817 2.482722 0.952991 64 1 0 -5.589527 3.575939 0.923060 65 1 0 -6.393175 2.008295 0.598776 66 1 0 -5.293387 2.179499 1.994702 67 6 0 -5.694238 -0.905646 2.463745 68 1 0 -5.679158 -1.131258 3.540915 69 1 0 -6.195343 0.057395 2.303474 70 1 0 -6.269680 -1.686498 1.948157 71 6 0 -3.074370 0.172771 3.010417 72 1 0 -3.486878 1.190052 3.039186 73 1 0 -3.155767 -0.266199 4.015967 74 1 0 -2.016490 0.223875 2.717151 75 6 0 -3.347772 -2.543271 2.133554 76 1 0 -3.447531 -2.794611 3.200593 77 1 0 -3.912207 -3.274739 1.538850 78 1 0 -2.289853 -2.593524 1.839215 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2571.837644 Sum of electronic and thermal Energies= -2571.792510 Sum of electronic and thermal Enthalpies= -2571.791565 Sum of electronic and thermal Free Energies= -2571.917317 RuC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 4.428022 -0.029307 -0.574043 2 6 0 2.565999 0.010713 -0.323440 3 6 0 1.290771 0.011831 -0.154163 4 6 0 0.000001 0.013587 0.000115 5 6 0 6.338343 0.505126 -1.784341 6 1 0 7.166965 1.104324 -1.410976 7 6 0 5.172169 1.000341 -2.466826 8 1 0 4.967919 2.039610 -2.713974 9 6 0 4.376088 -0.121444 -2.841106 10 1 0 3.437533 -0.085079 -3.390450 11 6 0 6.250056 -0.902878 -1.730073 12 1 0 6.997014 -1.570382 -1.305380 13 6 0 5.027605 -1.301804 -2.371101 14 1 0 4.690685 -2.324214 -2.530012 15 15 0 4.570813 -1.617528 1.124626 16 15 0 4.751141 1.740361 0.915375 17 6 0 3.860481 -3.214706 0.571581 18 1 0 4.389595 -3.564734 -0.325360 19 1 0 3.952729 -3.974037 1.363197 20 1 0 2.800651 -3.069354 0.319644 21 6 0 3.671668 -1.302013 2.690795 22 1 0 2.632779 -1.027811 2.461355 23 1 0 3.684148 -2.207764 3.315101 24 1 0 4.143570 -0.485668 3.253345 25 6 0 6.259275 -2.078315 1.675249 26 1 0 6.204362 -2.793770 2.509938 27 1 0 6.800529 -2.549693 0.843799 28 1 0 6.819767 -1.191135 1.997014 29 6 0 6.157186 1.623188 2.089342 30 1 0 6.286626 2.576594 2.623599 31 1 0 5.978756 0.830518 2.828371 32 1 0 7.081330 1.391693 1.540630 33 6 0 3.326208 2.207524 1.969004 34 1 0 3.013036 1.371254 2.604659 35 1 0 3.596826 3.065724 2.602408 36 1 0 2.482986 2.480342 1.319915 37 6 0 5.096016 3.310462 0.028971 38 1 0 5.187579 4.136917 0.750308 39 1 0 6.030878 3.235155 -0.543119 40 1 0 4.270688 3.526725 -0.663724 41 44 0 -4.428056 -0.029483 0.574075 42 6 0 -2.566007 0.010613 0.323595 43 6 0 -1.290771 0.011793 0.154387 44 6 0 -6.338715 0.503874 1.784209 45 1 0 -7.167562 1.102767 1.410853 46 6 0 -5.172839 0.999472 2.466924 47 1 0 -4.969069 2.038786 2.714275 48 6 0 -4.376308 -0.122029 2.841131 49 1 0 -3.437833 -0.085340 3.390590 50 6 0 -6.249780 -0.904089 1.729736 51 1 0 -6.996377 -1.571862 1.304827 52 6 0 -5.027252 -1.302592 2.370869 53 1 0 -4.689889 -2.324881 2.529614 54 15 0 -4.570822 -1.617025 -1.125256 55 15 0 -4.751025 1.740732 -0.914726 56 6 0 -3.860869 -3.214530 -0.572677 57 1 0 -4.390238 -3.564810 0.324016 58 1 0 -3.953078 -3.973542 -1.364603 59 1 0 -2.801067 -3.069462 -0.320456 60 6 0 -3.671323 -1.301009 -2.691121 61 1 0 -2.632428 -1.027089 -2.461370 62 1 0 -3.683847 -2.206487 -3.315824 63 1 0 -4.142968 -0.484331 -3.253407 64 6 0 -6.259248 -2.077345 -1.676385 65 1 0 -6.204269 -2.792492 -2.511335 66 1 0 -6.800736 -2.548959 -0.845224 67 1 0 -6.819560 -1.189974 -1.997925 68 6 0 -6.156898 1.624018 -2.088948 69 1 0 -6.286200 2.577615 -2.622898 70 1 0 -5.978401 0.831590 -2.828217 71 1 0 -7.081141 1.392398 -1.540452 72 6 0 -3.325950 2.208215 -1.968026 73 1 0 -3.012783 1.372150 -2.603961 74 1 0 -3.596454 3.066663 -2.601142 75 1 0 -2.482764 2.480731 -1.318766 76 6 0 -5.096065 3.310524 -0.027839 77 1 0 -5.187469 4.137231 -0.748908 78 1 0 -6.031067 3.235007 0.543998 79 1 0 -4.270909 3.526562 0.665133 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2609.867495 Sum of electronic and thermal Energies= -2609.821126 Sum of electronic and thermal Enthalpies= -2609.820182 Sum of electronic and thermal Free Energies= -2609.949142 RuC6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 5.043428 -0.066958 -0.560315 2 6 0 3.210004 -0.074537 -0.314285 3 6 0 1.930380 -0.091787 -0.187307 4 6 0 0.636188 -0.097345 -0.062152 5 6 0 6.930496 0.411887 -1.816812 6 1 0 7.761748 1.027571 -1.477819 7 6 0 5.755919 0.876593 -2.508425 8 1 0 5.547970 1.902579 -2.802149 9 6 0 4.963646 -0.262723 -2.831394 10 1 0 4.018587 -0.249229 -3.371068 11 6 0 6.841782 -0.994227 -1.703921 12 1 0 7.591798 -1.643844 -1.257002 13 6 0 5.614136 -1.423082 -2.315885 14 1 0 5.277660 -2.450827 -2.433126 15 15 0 5.261717 -1.570903 1.210806 16 15 0 5.263967 1.825836 0.791296 17 6 0 4.659477 -3.235870 0.738962 18 1 0 5.240275 -3.611341 -0.115052 19 1 0 4.759391 -3.939875 1.579217 20 1 0 3.604158 -3.164365 0.439887 21 6 0 4.327286 -1.218214 2.748194 22 1 0 3.272920 -1.035297 2.498346 23 1 0 4.397659 -2.073935 3.436137 24 1 0 4.734333 -0.331453 3.252774 25 6 0 6.967399 -1.886111 1.808368 26 1 0 6.949333 -2.583280 2.659954 27 1 0 7.565593 -2.330612 1.001708 28 1 0 7.446334 -0.948570 2.119742 29 6 0 6.674688 1.843594 1.966773 30 1 0 6.758395 2.827072 2.453669 31 1 0 6.535104 1.078965 2.743327 32 1 0 7.608802 1.629244 1.427941 33 6 0 3.824591 2.283310 1.829039 34 1 0 3.577654 1.476966 2.530863 35 1 0 4.044181 3.201514 2.394067 36 1 0 2.955792 2.451593 1.177815 37 6 0 5.536999 3.351555 -0.190819 38 1 0 5.590934 4.226257 0.475208 39 1 0 6.475958 3.279337 -0.756923 40 1 0 4.705004 3.484790 -0.896425 41 44 0 -5.043553 -0.067097 0.560342 42 6 0 -3.210079 -0.074592 0.314591 43 6 0 -1.930437 -0.091702 0.187786 44 6 0 -0.636237 -0.097287 0.062700 45 6 0 -6.931100 0.410831 1.816411 46 1 0 -7.762528 1.026198 1.477277 47 6 0 -5.756888 0.875949 2.508369 48 1 0 -5.549431 1.901990 2.802249 49 6 0 -4.964209 -0.263058 2.831408 50 1 0 -4.019284 -0.249219 3.371308 51 6 0 -6.841740 -0.995240 1.703385 52 1 0 -7.591355 -1.645133 1.256190 53 6 0 -5.614081 -1.423645 2.315616 54 1 0 -5.277185 -2.451259 2.432798 55 15 0 -5.261467 -1.570535 -1.211266 56 15 0 -5.263856 1.826056 -0.790839 57 6 0 -4.659733 -3.235724 -0.739546 58 1 0 -5.241004 -3.611318 0.114094 59 1 0 -4.759368 -3.939503 -1.580024 60 1 0 -3.604546 -3.164480 -0.439949 61 6 0 -4.326372 -1.217684 -2.748205 62 1 0 -3.272053 -1.035085 -2.497928 63 1 0 -4.396699 -2.073214 -3.436393 64 1 0 -4.733013 -0.330704 -3.252725 65 6 0 -6.966966 -1.885293 -1.809572 66 1 0 -6.948702 -2.582448 -2.661164 67 1 0 -7.565634 -2.329644 -1.003180 68 1 0 -7.445517 -0.947623 -2.121141 69 6 0 -6.674137 1.844099 -1.966850 70 1 0 -6.757889 2.827846 -2.453195 71 1 0 -6.534041 1.079986 -2.743820 72 1 0 -7.608416 1.629194 -1.428527 73 6 0 -3.824162 2.283939 -1.827965 74 1 0 -3.576929 1.477788 -2.529908 75 1 0 -4.043644 3.202265 -2.392836 76 1 0 -2.955594 2.452128 -1.176410 77 6 0 -5.537391 3.351475 0.191601 78 1 0 -5.591160 4.226359 -0.474198 79 1 0 -6.476564 3.278997 0.757319 80 1 0 -4.705685 3.484596 0.897568 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2647.948070 Sum of electronic and thermal Energies= -2647.900824 Sum of electronic and thermal Enthalpies= -2647.899880 Sum of electronic and thermal Free Energies= -2648.030969 RuC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 5.710627 -0.028892 -0.577480 2 6 0 1.282002 0.068601 -0.108551 3 6 0 0.000100 0.071658 -0.000559 4 6 0 7.636897 0.479155 -1.773890 5 1 0 8.468128 1.071648 -1.395689 6 6 0 6.481640 0.983646 -2.468132 7 1 0 6.290212 2.023618 -2.722421 8 6 0 5.676865 -0.131786 -2.843149 9 1 0 4.742623 -0.088065 -3.399506 10 6 0 7.532525 -0.927450 -1.711751 11 1 0 8.267941 -1.600378 -1.275742 12 6 0 6.310699 -1.316686 -2.360782 13 1 0 5.963755 -2.335872 -2.518171 14 15 0 5.791250 -1.624889 1.117243 15 15 0 6.035343 1.739145 0.912547 16 6 0 5.050870 -3.204256 0.552942 17 1 0 5.584139 -3.565665 -0.337018 18 1 0 5.113351 -3.966474 1.344669 19 1 0 3.998307 -3.033927 0.286120 20 6 0 4.882846 -1.292205 2.674541 21 1 0 3.851192 -0.998337 2.436771 22 1 0 4.871025 -2.198083 3.298703 23 1 0 5.365507 -0.485424 3.241827 24 6 0 7.461691 -2.125073 1.689208 25 1 0 7.379402 -2.851065 2.512456 26 1 0 8.009010 -2.593563 0.859996 27 1 0 8.031724 -1.252369 2.033520 28 6 0 7.428925 1.604880 2.099980 29 1 0 7.563530 2.554956 2.638937 30 1 0 7.234445 0.811430 2.834245 31 1 0 8.355737 1.364732 1.559440 32 6 0 4.607180 2.225896 1.952688 33 1 0 4.279120 1.396124 2.589473 34 1 0 4.881782 3.083500 2.585138 35 1 0 3.772216 2.506284 1.296017 36 6 0 6.407750 3.304042 0.028072 37 1 0 6.503791 4.130160 0.749199 38 1 0 7.346002 3.215803 -0.536525 39 1 0 5.590807 3.529853 -0.671527 40 44 0 -5.710310 -0.028693 0.577462 41 6 0 -1.281797 0.068492 0.107458 42 6 0 -7.636091 0.480142 1.774337 43 1 0 -8.467370 1.072577 1.396149 44 6 0 -6.480516 0.984776 2.467953 45 1 0 -6.288850 2.024832 2.721713 46 6 0 -5.675784 -0.130602 2.843212 47 1 0 -4.741343 -0.086758 3.399225 48 6 0 -7.531961 -0.926509 1.712838 49 1 0 -8.267645 -1.599531 1.277427 50 6 0 -6.309966 -1.315626 2.361615 51 1 0 -5.963125 -2.334793 2.519360 52 15 0 -5.792090 -1.625256 -1.116653 53 15 0 -6.035355 1.738869 -0.913041 54 6 0 -5.051535 -3.204518 -0.552286 55 1 0 -5.584162 -3.565486 0.338234 56 1 0 -5.114753 -3.967039 -1.343664 57 1 0 -3.998738 -3.034249 -0.286350 58 6 0 -4.884492 -1.293166 -2.674546 59 1 0 -3.852763 -0.999095 -2.437356 60 1 0 -4.872876 -2.199327 -3.298300 61 1 0 -5.367481 -0.486681 -3.241968 62 6 0 -7.462955 -2.125451 -1.687361 63 1 0 -7.381323 -2.850925 -2.511132 64 1 0 -8.009300 -2.594617 -0.857888 65 1 0 -8.033557 -1.252673 -2.030527 66 6 0 -7.429409 1.604344 -2.099897 67 1 0 -7.564098 2.554241 -2.639146 68 1 0 -7.235332 0.810601 -2.833950 69 1 0 -8.356043 1.364523 -1.558909 70 6 0 -4.607541 2.225014 -1.953934 71 1 0 -4.280039 1.394980 -2.590667 72 1 0 -4.882202 3.082528 -2.586478 73 1 0 -3.772181 2.505319 -1.297735 74 6 0 -6.407238 3.304150 -0.029031 75 1 0 -6.503595 4.129953 -0.750474 76 1 0 -7.345204 3.216210 0.536089 77 1 0 -5.589918 3.530223 0.670045 78 6 0 -3.855565 0.042955 0.353535 79 6 0 -2.579018 0.058027 0.223211 80 6 0 3.855806 0.043058 -0.354257 81 6 0 2.579231 0.058158 -0.224174 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2685.982510 Sum of electronic and thermal Energies= -2685.934325 Sum of electronic and thermal Enthalpies= -2685.933380 Sum of electronic and thermal Free Energies= -2686.067812 RuC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -6.330397 -0.072087 0.558998 2 6 0 -4.497969 -0.047976 0.330793 3 6 0 -3.216721 -0.022284 0.225002 4 6 0 -1.922012 -0.010376 0.132069 5 6 0 -0.645731 -0.003305 0.043577 6 6 0 -8.209052 0.461201 1.822307 7 1 0 -9.021738 1.101472 1.486060 8 6 0 -7.019987 0.890151 2.510172 9 1 0 -6.783731 1.908363 2.811288 10 6 0 -6.260200 -0.274532 2.827046 11 1 0 -5.314666 -0.291433 3.365900 12 6 0 -8.160348 -0.944227 1.696007 13 1 0 -8.930132 -1.566662 1.242955 14 6 0 -6.943434 -1.412028 2.305146 15 1 0 -6.637043 -2.449613 2.415401 16 15 0 -6.584345 -1.595259 -1.191989 17 15 0 -6.471257 1.815100 -0.800616 18 6 0 -6.824586 -3.311679 -0.588942 19 1 0 -7.737724 -3.383551 0.017050 20 1 0 -6.907192 -4.004370 -1.440450 21 1 0 -5.964254 -3.601540 0.030619 22 6 0 -5.173032 -1.791055 -2.343953 23 1 0 -4.293684 -2.116908 -1.771109 24 1 0 -5.412634 -2.544232 -3.109280 25 1 0 -4.931490 -0.839631 -2.832404 26 6 0 -8.030553 -1.331053 -2.290278 27 1 0 -8.123645 -2.152395 -3.016932 28 1 0 -8.948258 -1.277398 -1.686815 29 1 0 -7.919195 -0.385090 -2.837636 30 6 0 -8.165114 2.356817 -1.255350 31 1 0 -8.120449 3.248491 -1.899159 32 1 0 -8.696204 1.555411 -1.786866 33 1 0 -8.730191 2.605772 -0.346269 34 6 0 -5.584162 1.804343 -2.405483 35 1 0 -6.035069 1.079001 -3.096134 36 1 0 -5.634687 2.801850 -2.867063 37 1 0 -4.531311 1.536492 -2.238306 38 6 0 -5.763852 3.286974 0.032382 39 1 0 -5.817060 4.170099 -0.622425 40 1 0 -6.320492 3.492090 0.957162 41 1 0 -4.715686 3.082342 0.292952 42 44 0 6.330396 -0.072081 -0.558996 43 6 0 4.497967 -0.047999 -0.330786 44 6 0 3.216716 -0.022370 -0.225002 45 6 0 1.922008 -0.010486 -0.132061 46 6 0 0.645725 -0.003353 -0.043595 47 6 0 8.209044 0.461246 -1.822300 48 1 0 9.021720 1.101526 -1.486046 49 6 0 7.019973 0.890184 -2.510161 50 1 0 6.783703 1.908395 -2.811269 51 6 0 6.260205 -0.274508 -2.827048 52 1 0 5.314671 -0.291418 -3.365903 53 6 0 8.160361 -0.944185 -1.696012 54 1 0 8.930154 -1.566612 -1.242964 55 6 0 6.943455 -1.411997 -2.305156 56 1 0 6.637080 -2.449587 -2.415420 57 15 0 6.584371 -1.595263 1.191977 58 15 0 6.471230 1.815103 0.800629 59 6 0 6.824666 -3.311668 0.588911 60 1 0 7.737810 -3.383507 -0.017076 61 1 0 6.907285 -4.004368 1.440410 62 1 0 5.964345 -3.601544 -0.030660 63 6 0 5.173055 -1.791118 2.343929 64 1 0 4.293722 -2.116990 1.771073 65 1 0 5.412675 -2.544299 3.109246 66 1 0 4.931479 -0.839709 2.832393 67 6 0 8.030564 -1.331028 2.290279 68 1 0 8.123670 -2.152370 3.016930 69 1 0 8.948273 -1.277348 1.686824 70 1 0 7.919179 -0.385069 2.837640 71 6 0 8.165079 2.356846 1.255358 72 1 0 8.120401 3.248519 1.899168 73 1 0 8.696185 1.555449 1.786871 74 1 0 8.730149 2.605813 0.346276 75 6 0 5.584141 1.804325 2.405500 76 1 0 6.035067 1.078993 3.096148 77 1 0 5.634647 2.801833 2.867081 78 1 0 4.531295 1.536453 2.238326 79 6 0 5.763797 3.286968 -0.032362 80 1 0 5.816985 4.170090 0.622450 81 1 0 6.320434 3.492100 -0.957140 82 1 0 4.715635 3.082314 -0.292934 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2724.055493 Sum of electronic and thermal Energies= -2724.006443 Sum of electronic and thermal Enthalpies= -2724.005499 Sum of electronic and thermal Free Energies= -2724.140550 RuC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -6.990257 -0.023379 0.576435 2 6 0 -5.144363 0.049363 0.332167 3 6 0 -3.868044 0.098962 0.221444 4 6 0 -2.568633 0.130350 0.135051 5 6 0 -8.832823 0.662569 1.831356 6 1 0 -9.616459 1.327793 1.474464 7 6 0 -7.618843 1.065790 2.486552 8 1 0 -7.328698 2.085568 2.730800 9 6 0 -6.904445 -0.116544 2.842849 10 1 0 -5.953926 -0.153836 3.371584 11 6 0 -8.854628 -0.747568 1.765354 12 1 0 -9.660217 -1.352716 1.353006 13 6 0 -7.651228 -1.240913 2.382079 14 1 0 -7.390910 -2.285718 2.534848 15 15 0 -7.198872 -1.690182 -1.040429 16 15 0 -7.235084 1.694369 -0.975541 17 6 0 -7.441661 -3.344316 -0.282956 18 1 0 -8.372826 -3.365910 0.299342 19 1 0 -7.493095 -4.115182 -1.066992 20 1 0 -6.598401 -3.565825 0.386156 21 6 0 -5.750791 -1.973646 -2.126208 22 1 0 -4.899879 -2.283489 -1.504162 23 1 0 -5.976654 -2.761707 -2.860079 24 1 0 -5.470751 -1.052206 -2.649718 25 6 0 -8.615874 -1.570197 -2.201930 26 1 0 -8.695131 -2.487431 -2.804957 27 1 0 -9.547744 -1.431003 -1.635069 28 1 0 -8.486449 -0.716622 -2.881110 29 6 0 -8.951116 2.085772 -1.495829 30 1 0 -8.947618 2.900237 -2.236309 31 1 0 -9.434402 1.202970 -1.934128 32 1 0 -9.537126 2.405219 -0.623024 33 6 0 -6.318590 1.581785 -2.558395 34 1 0 -6.723340 0.777378 -3.187105 35 1 0 -6.405921 2.530845 -3.108105 36 1 0 -5.259070 1.377144 -2.350648 37 6 0 -6.636298 3.280604 -0.277319 38 1 0 -6.755137 4.096007 -1.007229 39 1 0 -7.205893 3.524909 0.630056 40 1 0 -5.575898 3.177453 -0.007187 41 44 0 6.990255 -0.023373 -0.576417 42 6 0 5.144363 0.049399 -0.332167 43 6 0 3.868041 0.099024 -0.221490 44 6 0 2.568624 0.130419 -0.135178 45 6 0 8.832848 0.662531 -1.831336 46 1 0 9.616502 1.327736 -1.474446 47 6 0 7.618881 1.065784 -2.486534 48 1 0 7.328760 2.085571 -2.730776 49 6 0 6.904453 -0.116531 -2.842836 50 1 0 5.953933 -0.153797 -3.371571 51 6 0 8.854618 -0.747606 -1.765339 52 1 0 9.660193 -1.352776 -1.352995 53 6 0 7.651206 -1.240918 -2.382067 54 1 0 7.390863 -2.285717 -2.534840 55 15 0 7.198805 -1.690198 1.040437 56 15 0 7.235153 1.694352 0.975573 57 6 0 7.441496 -3.344341 0.282953 58 1 0 8.372653 -3.365986 -0.299357 59 1 0 7.492896 -4.115211 1.066987 60 1 0 6.598214 -3.565804 -0.386148 61 6 0 5.750717 -1.973580 2.126227 62 1 0 4.899772 -2.283344 1.504187 63 1 0 5.976531 -2.761673 2.860079 64 1 0 5.470756 -1.052128 2.649761 65 6 0 8.615823 -1.570310 2.201930 66 1 0 8.695033 -2.487562 2.804935 67 1 0 9.547694 -1.431159 1.635062 68 1 0 8.486453 -0.716744 2.881129 69 6 0 8.951202 2.085626 1.495903 70 1 0 8.947750 2.900074 2.236401 71 1 0 9.434416 1.202780 1.934191 72 1 0 9.537250 2.405050 0.623115 73 6 0 6.318602 1.581806 2.558397 74 1 0 6.723269 0.777355 3.187105 75 1 0 6.405982 2.530847 3.108130 76 1 0 5.259074 1.377247 2.350607 77 6 0 6.636489 3.280636 0.277361 78 1 0 6.755377 4.096019 1.007285 79 1 0 7.206112 3.524915 -0.630004 80 1 0 5.576084 3.177565 0.007215 81 6 0 -1.289178 0.149115 0.065226 82 6 0 1.289165 0.149153 -0.065427 83 6 0 -0.000009 0.155258 -0.000148 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2762.093351 Sum of electronic and thermal Energies= -2762.043187 Sum of electronic and thermal Enthalpies= -2762.042242 Sum of electronic and thermal Free Energies= -2762.180985 RuC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -7.621934 -0.213972 0.528067 2 6 0 -5.780424 -0.106896 0.394819 3 6 0 -4.499031 -0.077128 0.314859 4 6 0 -3.203364 -0.053667 0.229419 5 6 0 -9.607396 -0.191474 1.725520 6 1 0 -10.463934 0.440191 1.496796 7 6 0 -8.509804 0.146348 2.594397 8 1 0 -8.394729 1.071788 3.153269 9 6 0 -7.649658 -0.987490 2.670938 10 1 0 -6.738093 -1.057828 3.261570 11 6 0 -9.403385 -1.511774 1.262846 12 1 0 -10.074087 -2.066507 0.609549 13 6 0 -8.181962 -2.010852 1.831649 14 1 0 -7.772806 -3.010514 1.702664 15 15 0 -7.651357 -1.188759 -1.586950 16 15 0 -7.850000 1.960774 -0.286801 17 6 0 -7.022193 -2.908797 -1.518666 18 1 0 -7.654460 -3.505097 -0.846266 19 1 0 -7.027423 -3.367902 -2.519130 20 1 0 -5.997549 -2.901398 -1.120752 21 6 0 -6.618389 -0.427943 -2.896243 22 1 0 -5.588868 -0.318976 -2.527823 23 1 0 -6.619930 -1.063200 -3.794501 24 1 0 -7.006502 0.562731 -3.167957 25 6 0 -9.294819 -1.370658 -2.383448 26 1 0 -9.186996 -1.835032 -3.375535 27 1 0 -9.937809 -2.009138 -1.762304 28 1 0 -9.779956 -0.392208 -2.493131 29 6 0 -9.139088 2.258528 -1.562158 30 1 0 -9.241960 3.336821 -1.756851 31 1 0 -8.871676 1.758866 -2.503375 32 1 0 -10.105085 1.863121 -1.216411 33 6 0 -6.349927 2.736559 -0.998059 34 1 0 -5.962669 2.139542 -1.833044 35 1 0 -6.578437 3.753476 -1.350478 36 1 0 -5.573193 2.782831 -0.222274 37 6 0 -8.315666 3.149826 1.031100 38 1 0 -8.370643 4.169653 0.620662 39 1 0 -9.293488 2.883885 1.455745 40 1 0 -7.560980 3.122143 1.829425 41 44 0 7.622299 -0.214603 -0.527661 42 6 0 5.780708 -0.106861 -0.395831 43 6 0 4.499270 -0.076895 -0.316712 44 6 0 3.203569 -0.053391 -0.231776 45 6 0 9.608961 -0.195488 -1.723114 46 1 0 10.466218 0.435049 -1.493963 47 6 0 8.512730 0.143348 -2.593324 48 1 0 8.399450 1.068662 -3.152758 49 6 0 7.651065 -0.989309 -2.670128 50 1 0 6.739999 -1.058688 -3.261644 51 6 0 9.402567 -1.515281 -1.259911 52 1 0 10.071792 -2.070630 -0.605611 53 6 0 8.181082 -2.012987 -1.829727 54 1 0 7.770362 -3.011982 -1.700538 55 15 0 7.649902 -1.186791 1.588626 56 15 0 7.850565 1.960956 0.284937 57 6 0 7.021255 -2.907053 1.521734 58 1 0 7.654304 -3.503887 0.850547 59 1 0 7.025745 -3.365045 2.522710 60 1 0 5.996965 -2.900384 1.122901 61 6 0 6.615426 -0.424613 2.895958 62 1 0 5.586250 -0.316335 2.526371 63 1 0 6.616191 -1.058804 3.794972 64 1 0 7.003001 0.566482 3.166920 65 6 0 9.292610 -1.367348 2.386961 66 1 0 9.183851 -1.830035 3.379734 67 1 0 9.936170 -2.006908 1.767518 68 1 0 9.777670 -0.388734 2.495400 69 6 0 9.137917 2.259554 1.561849 70 1 0 9.241059 3.338022 1.755409 71 1 0 8.868874 1.761143 2.503266 72 1 0 10.104205 1.863245 1.217956 73 6 0 6.349811 2.738273 0.993036 74 1 0 5.960460 2.141781 1.827408 75 1 0 6.578447 3.755125 1.345562 76 1 0 5.574633 2.784907 0.215714 77 6 0 8.318875 3.148256 -1.033594 78 1 0 8.373439 4.168561 -0.624294 79 1 0 9.297373 2.881507 -1.456182 80 1 0 7.565576 3.119829 -1.833193 81 6 0 -1.928623 -0.036360 0.137332 82 6 0 -0.637710 -0.028294 0.044517 83 6 0 1.928803 -0.036163 -0.140034 84 6 0 0.637877 -0.028218 -0.047386 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2800.161260 Sum of electronic and thermal Energies= -2800.110548 Sum of electronic and thermal Enthalpies= -2800.109604 Sum of electronic and thermal Free Energies= -2800.248944 RuC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 8.276726 -0.070799 -0.567435 2 6 0 6.429539 -0.037240 -0.349642 3 6 0 5.152630 -0.004824 -0.254346 4 6 0 3.851885 0.017680 -0.180185 5 6 0 10.167678 0.472514 -1.807096 6 1 0 10.979276 1.107248 -1.457816 7 6 0 8.986458 0.911454 -2.501756 8 1 0 8.754519 1.933494 -2.793113 9 6 0 8.223285 -0.247096 -2.833013 10 1 0 7.282378 -0.256236 -3.380089 11 6 0 10.114270 -0.934085 -1.694478 12 1 0 10.878526 -1.563186 -1.241476 13 6 0 8.901967 -1.391952 -2.319222 14 1 0 8.592246 -2.427458 -2.439967 15 15 0 8.501009 -1.605132 1.175237 16 15 0 8.419607 1.794356 0.821344 17 6 0 8.741746 -3.316743 0.557453 18 1 0 9.663019 -3.386603 -0.036363 19 1 0 8.808750 -4.018894 1.402562 20 1 0 7.888661 -3.596052 -0.076832 21 6 0 7.075208 -1.809764 2.307854 22 1 0 6.203192 -2.130518 1.721305 23 1 0 7.305371 -2.569200 3.069897 24 1 0 6.826564 -0.862558 2.800722 25 6 0 9.935398 -1.362595 2.294430 26 1 0 10.017406 -2.195129 3.009588 27 1 0 10.859665 -1.303252 1.701580 28 1 0 9.821691 -0.424899 2.855335 29 6 0 10.111184 2.324694 1.298312 30 1 0 10.064019 3.208055 1.953318 31 1 0 10.635297 1.514618 1.823425 32 1 0 10.684414 2.583544 0.397166 33 6 0 7.515617 1.772379 2.416601 34 1 0 7.952819 1.036102 3.104498 35 1 0 7.568275 2.764608 2.889169 36 1 0 6.462822 1.514575 2.234139 37 6 0 7.727712 3.278141 -0.003762 38 1 0 7.776256 4.153469 0.661814 39 1 0 8.296374 3.491354 -0.919311 40 1 0 6.682250 3.079777 -0.279226 41 44 0 -8.276720 -0.070781 0.567304 42 6 0 -6.429539 -0.037254 0.349452 43 6 0 -5.152613 -0.004940 0.254342 44 6 0 -3.851846 0.017375 0.180515 45 6 0 -10.167628 0.472573 1.807019 46 1 0 -10.979225 1.107321 1.457761 47 6 0 -8.986375 0.911496 2.501636 48 1 0 -8.754408 1.933534 2.792980 49 6 0 -8.223216 -0.247067 2.832880 50 1 0 -7.282294 -0.256223 3.379930 51 6 0 -10.114249 -0.934027 1.694407 52 1 0 -10.878531 -1.563117 1.241433 53 6 0 -8.901936 -1.391913 2.319118 54 1 0 -8.592230 -2.427424 2.439861 55 15 0 -8.501089 -1.605122 -1.175353 56 15 0 -8.419603 1.794363 -0.821484 57 6 0 -8.741785 -3.316735 -0.557561 58 1 0 -9.663027 -3.386605 0.036301 59 1 0 -8.808827 -4.018884 -1.402669 60 1 0 -7.888666 -3.596041 0.076679 61 6 0 -7.075342 -1.809739 -2.308041 62 1 0 -6.203295 -2.130489 -1.721536 63 1 0 -7.305536 -2.569174 -3.070075 64 1 0 -6.826729 -0.862529 -2.800917 65 6 0 -9.935535 -1.362588 -2.294474 66 1 0 -10.017573 -2.195114 -3.009636 67 1 0 -10.859773 -1.303255 -1.701577 68 1 0 -9.821861 -0.424885 -2.855375 69 6 0 -10.111180 2.324742 -1.298404 70 1 0 -10.064011 3.208100 -1.953414 71 1 0 -10.635329 1.514678 -1.823500 72 1 0 -10.684378 2.583608 -0.397243 73 6 0 -7.515665 1.772335 -2.416770 74 1 0 -7.952914 1.036062 -3.104642 75 1 0 -7.568307 2.764558 -2.889353 76 1 0 -6.462872 1.514501 -2.234341 77 6 0 -7.727640 3.278139 0.003581 78 1 0 -7.776178 4.153459 -0.662006 79 1 0 -8.296270 3.491380 0.919143 80 1 0 -6.682176 3.079748 0.279016 81 6 0 2.575950 0.032787 -0.111210 82 6 0 -2.575878 0.032439 0.112129 83 6 0 -1.283982 0.042818 0.054728 84 6 0 0.000052 0.044976 0.000842 85 6 0 1.284077 0.043099 -0.053261 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2838.196558 Sum of electronic and thermal Energies= -2838.144337 Sum of electronic and thermal Enthalpies= -2838.143393 Sum of electronic and thermal Free Energies= -2838.287099 RuC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 8.901711 0.044668 0.562926 2 6 0 7.068880 -0.008665 0.340798 3 6 0 5.788537 -0.054311 0.248308 4 6 0 4.493466 -0.084434 0.177820 5 6 0 10.747464 -0.598175 1.826554 6 1 0 11.538226 -1.257741 1.474803 7 6 0 9.539062 -1.008646 2.489941 8 1 0 9.263813 -2.027417 2.753520 9 6 0 8.816618 0.171014 2.837646 10 1 0 7.866415 0.203215 3.367613 11 6 0 10.750321 0.811779 1.743877 12 1 0 11.545867 1.422020 1.319592 13 6 0 9.543187 1.299555 2.359252 14 1 0 9.270608 2.342367 2.502456 15 15 0 9.101389 1.684067 -1.082212 16 15 0 9.078034 -1.740136 -0.916517 17 6 0 9.352444 3.354810 -0.364587 18 1 0 10.281063 3.382916 0.221407 19 1 0 9.412698 4.107237 -1.165700 20 1 0 8.508607 3.597419 0.296461 21 6 0 7.656475 1.949117 -2.177321 22 1 0 6.796024 2.245257 -1.561433 23 1 0 7.874403 2.740969 -2.909427 24 1 0 7.395544 1.024251 -2.705694 25 6 0 10.515533 1.525953 -2.243331 26 1 0 10.599730 2.422716 -2.875918 27 1 0 11.447624 1.397284 -1.674207 28 1 0 10.378789 0.650713 -2.893356 29 6 0 10.774735 -2.185265 -1.458622 30 1 0 10.743098 -3.047614 -2.142052 31 1 0 11.250626 -1.338106 -1.970547 32 1 0 11.384661 -2.449175 -0.583686 33 6 0 8.138536 -1.658279 -2.488625 34 1 0 8.542225 -0.871433 -3.140486 35 1 0 8.206032 -2.619876 -3.018992 36 1 0 7.084280 -1.437166 -2.270330 37 6 0 8.457885 -3.289208 -0.157000 38 1 0 8.517757 -4.126713 -0.868773 39 1 0 9.057764 -3.529625 0.731721 40 1 0 7.414171 -3.142410 0.155188 41 44 0 -8.901685 0.044669 -0.562957 42 6 0 -7.068861 -0.008565 -0.340741 43 6 0 -5.788524 -0.054074 -0.248106 44 6 0 -4.493457 -0.084079 -0.177489 45 6 0 -10.747327 -0.598243 -1.826691 46 1 0 -11.538067 -1.257866 -1.474999 47 6 0 -9.538871 -1.008620 -2.490038 48 1 0 -9.263549 -2.027366 -2.753636 49 6 0 -8.816479 0.171094 -2.837669 50 1 0 -7.866250 0.203367 -3.367584 51 6 0 -10.750276 0.811710 -1.743981 52 1 0 -11.545881 1.421891 -1.319720 53 6 0 -9.543139 1.299577 -2.359276 54 1 0 -9.270613 2.342410 -2.502431 55 15 0 -9.101554 1.684005 1.082217 56 15 0 -9.077965 -1.740185 0.916438 57 6 0 -9.352656 3.354755 0.364627 58 1 0 -10.281235 3.382822 -0.221432 59 1 0 -9.413011 4.107151 1.165761 60 1 0 -8.508786 3.597437 -0.296353 61 6 0 -7.656728 1.949101 2.177433 62 1 0 -6.796254 2.245322 1.561616 63 1 0 -7.874759 2.740910 2.909555 64 1 0 -7.395774 1.024231 2.705787 65 6 0 -10.515765 1.525777 2.243240 66 1 0 -10.600052 2.422519 2.875844 67 1 0 -11.447814 1.397068 1.674058 68 1 0 -10.379008 0.650528 2.893251 69 6 0 -10.774667 -2.185423 1.458454 70 1 0 -10.743015 -3.047794 2.141856 71 1 0 -11.250625 -1.338306 1.970387 72 1 0 -11.384537 -2.449334 0.583480 73 6 0 -8.138541 -1.658318 2.488588 74 1 0 -8.542308 -0.871518 3.140455 75 1 0 -8.206000 -2.619937 3.018921 76 1 0 -7.084288 -1.437134 2.270344 77 6 0 -8.457696 -3.289201 0.156904 78 1 0 -8.517569 -4.126735 0.868643 79 1 0 -9.057510 -3.529615 -0.731862 80 1 0 -7.413971 -3.142340 -0.155218 81 6 0 3.215984 -0.107842 0.115963 82 6 0 -3.215975 -0.107555 -0.115663 83 6 0 -1.925001 -0.122678 -0.065102 84 6 0 1.925013 -0.122832 0.065306 85 6 0 -0.645190 -0.130225 -0.021322 86 6 0 0.645204 -0.130256 0.021453 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2876.265463 Sum of electronic and thermal Energies= -2876.212393 Sum of electronic and thermal Enthalpies= -2876.211448 Sum of electronic and thermal Free Energies= -2876.358534 RuC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 9.561348 -0.074435 -0.567497 2 6 0 7.714761 -0.037856 -0.355241 3 6 0 6.438118 -0.002233 -0.264093 4 6 0 5.137129 0.023279 -0.195127 5 6 0 11.451069 0.468522 -1.808198 6 1 0 12.261929 1.104686 -1.459732 7 6 0 10.269321 0.905288 -2.503473 8 1 0 10.036385 1.926567 -2.796662 9 6 0 9.507533 -0.254536 -2.832988 10 1 0 8.566156 -0.265339 -3.379238 11 6 0 11.398926 -0.937995 -1.693103 12 1 0 12.163660 -1.565711 -1.238972 13 6 0 10.186815 -1.397897 -2.316978 14 1 0 9.878018 -2.433808 -2.436403 15 15 0 9.775645 -1.608156 1.175139 16 15 0 9.698525 1.790223 0.819975 17 6 0 10.020852 -3.320289 0.559981 18 1 0 10.944762 -3.389395 -0.029855 19 1 0 10.084808 -4.021941 1.405739 20 1 0 9.170914 -3.600781 -0.077988 21 6 0 8.344565 -1.813645 2.301103 22 1 0 7.475122 -2.134097 1.710575 23 1 0 8.570957 -2.573117 3.064241 24 1 0 8.093518 -0.866387 2.792710 25 6 0 11.203914 -1.366382 2.302831 26 1 0 11.282929 -2.199801 3.017310 27 1 0 12.131078 -1.305253 1.714692 28 1 0 11.086477 -0.429532 2.864415 29 6 0 11.388443 2.319642 1.304748 30 1 0 11.339425 3.203317 1.959223 31 1 0 11.909494 1.509107 1.832207 32 1 0 11.965724 2.577374 0.405852 33 6 0 8.787619 1.769941 2.411502 34 1 0 9.221492 1.033613 3.101453 35 1 0 8.838415 2.762307 2.883960 36 1 0 7.735605 1.512201 2.224466 37 6 0 9.012299 3.275606 -0.007321 38 1 0 9.059622 4.151033 0.658215 39 1 0 9.584832 3.487437 -0.920792 40 1 0 7.967552 3.079020 -0.286846 41 44 0 -9.561336 -0.074447 0.567500 42 6 0 -7.714752 -0.037826 0.355205 43 6 0 -6.438116 -0.002180 0.263990 44 6 0 -5.137121 0.023297 0.195080 45 6 0 -11.451036 0.468453 1.808258 46 1 0 -12.261920 1.104603 1.459824 47 6 0 -10.269278 0.905235 2.503506 48 1 0 -10.036356 1.926516 2.796702 49 6 0 -9.507456 -0.254576 2.832986 50 1 0 -8.566063 -0.265365 3.379209 51 6 0 -11.398866 -0.938062 1.693145 52 1 0 -12.163598 -1.565789 1.239025 53 6 0 -10.186729 -1.397945 2.316981 54 1 0 -9.877905 -2.433851 2.436385 55 15 0 -9.775637 -1.608133 -1.175165 56 15 0 -9.698590 1.790227 -0.819939 57 6 0 -10.020733 -3.320294 -0.560041 58 1 0 -10.944613 -3.389458 0.029836 59 1 0 -10.084694 -4.021928 -1.405812 60 1 0 -9.170754 -3.600762 0.077884 61 6 0 -8.344595 -1.813514 -2.301196 62 1 0 -7.475111 -2.133944 -1.710715 63 1 0 -8.570982 -2.572971 -3.064350 64 1 0 -8.093615 -0.866225 -2.792779 65 6 0 -11.203965 -1.366397 -2.302790 66 1 0 -11.282970 -2.199801 -3.017289 67 1 0 -12.131106 -1.305329 -1.714608 68 1 0 -11.086599 -0.429526 -2.864354 69 6 0 -11.388529 2.319601 -1.304686 70 1 0 -11.339546 3.203287 -1.959149 71 1 0 -11.909561 1.509057 -1.832152 72 1 0 -11.965809 2.577301 -0.405781 73 6 0 -8.787702 1.769987 -2.411477 74 1 0 -9.221555 1.033649 -3.101429 75 1 0 -8.838536 2.762355 -2.883927 76 1 0 -7.735677 1.512283 -2.224453 77 6 0 -9.012395 3.275619 0.007367 78 1 0 -9.059745 4.151051 -0.658160 79 1 0 -9.584927 3.487428 0.920844 80 1 0 -7.967641 3.079056 0.286883 81 6 0 3.862416 0.042602 -0.132606 82 6 0 -3.862409 0.042546 0.132594 83 6 0 1.287617 0.064934 -0.039647 84 6 0 2.568728 0.057349 -0.083036 85 6 0 -2.568717 0.057289 0.083034 86 6 0 -1.287610 0.064894 0.039633 87 6 0 0.000005 0.068414 -0.000022 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2914.302861 Sum of electronic and thermal Energies= -2914.248726 Sum of electronic and thermal Enthalpies= -2914.247782 Sum of electronic and thermal Free Energies= -2914.396692 RuC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -10.187798 -0.050399 0.563538 2 6 0 -8.353267 0.008027 0.344241 3 6 0 -7.073911 0.058304 0.253272 4 6 0 -5.778383 0.093523 0.185306 5 6 0 -12.031807 0.598062 1.825845 6 1 0 -12.820939 1.259058 1.473046 7 6 0 -10.822846 1.006680 2.489273 8 1 0 -10.545068 2.025151 2.751306 9 6 0 -10.103022 -0.174188 2.838299 10 1 0 -9.152681 -0.207845 3.367917 11 6 0 -12.037867 -0.812063 1.744545 12 1 0 -12.834654 -1.421057 1.320827 13 6 0 -10.831950 -1.301586 2.361125 14 1 0 -10.561367 -2.344748 2.505392 15 15 0 -10.375725 -1.695576 -1.075445 16 15 0 -10.361781 1.727719 -0.922420 17 6 0 -10.629069 -3.364359 -0.353464 18 1 0 -11.560467 -3.391094 0.228202 19 1 0 -10.684629 -4.119742 -1.152123 20 1 0 -9.788258 -3.603721 0.312603 21 6 0 -8.924678 -1.964152 -2.161771 22 1 0 -8.067514 -2.257837 -1.540161 23 1 0 -9.138097 -2.758357 -2.892652 24 1 0 -8.660840 -1.040777 -2.691338 25 6 0 -11.783324 -1.545505 -2.246100 26 1 0 -11.862554 -2.445301 -2.875011 27 1 0 -12.718832 -1.415543 -1.682941 28 1 0 -11.644155 -0.673054 -2.899381 29 6 0 -12.056930 2.168316 -1.473614 30 1 0 -12.024391 3.029530 -2.158438 31 1 0 -12.528197 1.318953 -1.986183 32 1 0 -12.671541 2.431956 -0.601923 33 6 0 -9.415812 1.642936 -2.490636 34 1 0 -9.815283 0.852923 -3.141264 35 1 0 -9.482960 2.602582 -3.024550 36 1 0 -8.362093 1.424481 -2.267184 37 6 0 -9.747690 3.281083 -0.166332 38 1 0 -9.806878 4.116204 -0.880954 39 1 0 -10.350738 3.522986 0.719854 40 1 0 -8.704701 3.137275 0.149664 41 44 0 10.187786 -0.050415 -0.563580 42 6 0 8.353260 0.008040 -0.344258 43 6 0 7.073910 0.058263 -0.253173 44 6 0 5.778386 0.093418 -0.185089 45 6 0 12.031787 0.597993 -1.825929 46 1 0 12.820933 1.258988 -1.473158 47 6 0 10.822822 1.006610 -2.489351 48 1 0 10.545053 2.025079 -2.751403 49 6 0 10.102978 -0.174256 -2.838338 50 1 0 9.152629 -0.207914 -3.367943 51 6 0 12.037832 -0.812130 -1.744599 52 1 0 12.834617 -1.421124 -1.320879 53 6 0 10.831898 -1.301652 -2.361147 54 1 0 10.561300 -2.344815 -2.505386 55 15 0 10.375713 -1.695550 1.075445 56 15 0 10.361821 1.727751 0.922316 57 6 0 10.629053 -3.364348 0.353497 58 1 0 11.560449 -3.391094 -0.228172 59 1 0 10.684615 -4.119714 1.152171 60 1 0 9.788240 -3.603721 -0.312563 61 6 0 8.924667 -1.964103 2.161777 62 1 0 8.067501 -2.257796 1.540174 63 1 0 9.138084 -2.758295 2.892672 64 1 0 8.660832 -1.040719 2.691328 65 6 0 11.783316 -1.545455 2.246091 66 1 0 11.862546 -2.445235 2.875025 67 1 0 12.718823 -1.415512 1.682925 68 1 0 11.644155 -0.672987 2.899350 69 6 0 12.056981 2.168329 1.473489 70 1 0 12.024463 3.029569 2.158281 71 1 0 12.528229 1.318974 1.986089 72 1 0 12.671598 2.431923 0.601787 73 6 0 9.415860 1.643044 2.490539 74 1 0 9.815319 0.853044 3.141189 75 1 0 9.483031 2.602705 3.024421 76 1 0 8.362135 1.424602 2.267101 77 6 0 9.747759 3.281105 0.166180 78 1 0 9.806954 4.116243 0.880781 79 1 0 10.350817 3.522976 -0.720007 80 1 0 8.704770 3.137304 -0.149819 81 6 0 -4.501393 0.122332 0.126680 82 6 0 4.501398 0.122295 -0.126469 83 6 0 -1.930388 0.157342 0.046020 84 6 0 -3.210294 0.143306 0.081838 85 6 0 3.210299 0.143325 -0.081624 86 6 0 -0.640350 0.164246 0.014687 87 6 0 1.930395 0.157353 -0.045728 88 6 0 0.640360 0.164219 -0.014290 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2952.368706 Sum of electronic and thermal Energies= -2952.313792 Sum of electronic and thermal Enthalpies= -2952.312848 Sum of electronic and thermal Free Energies= -2952.464498 RuC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 10.840407 -0.083045 -0.560266 2 6 0 6.425861 0.018584 -0.204354 3 6 0 5.145211 0.041144 -0.146829 4 6 0 12.731172 0.428464 -1.806555 5 1 0 13.547997 1.058703 -1.461404 6 6 0 11.554481 0.871861 -2.507498 7 1 0 11.332445 1.892862 -2.809782 8 6 0 10.784771 -0.282943 -2.832524 9 1 0 9.842266 -0.287517 -3.376902 10 6 0 12.663439 -0.976708 -1.680948 11 1 0 13.420041 -1.608891 -1.219400 12 6 0 11.447268 -1.429149 -2.303311 13 1 0 11.128247 -2.462518 -2.416792 14 15 0 11.040444 -1.604071 1.193517 15 15 0 10.957758 1.805387 0.792303 16 6 0 11.277608 -3.325123 0.600220 17 1 0 12.200218 -3.405861 0.009763 18 1 0 11.339660 -4.016620 1.454431 19 1 0 10.425645 -3.609280 -0.033407 20 6 0 9.608830 -1.789215 2.322573 21 1 0 8.735181 -2.104007 1.734980 22 1 0 9.828079 -2.546789 3.089666 23 1 0 9.368552 -0.836720 2.809579 24 6 0 12.469332 -1.353714 2.319009 25 1 0 12.544484 -2.175892 3.046834 26 1 0 13.396808 -1.305592 1.730183 27 1 0 12.355657 -0.406878 2.864572 28 6 0 12.645455 2.345474 1.274481 29 1 0 12.594015 3.239763 1.914217 30 1 0 13.164190 1.543253 1.817105 31 1 0 13.226388 2.588022 0.373644 32 6 0 10.046456 1.802452 2.384093 33 1 0 10.485320 1.077592 3.082912 34 1 0 10.091409 2.801057 2.843791 35 1 0 8.995891 1.535800 2.201351 36 6 0 10.267423 3.279753 -0.051431 37 1 0 10.313331 4.163898 0.602525 38 1 0 10.837663 3.480989 -0.968738 39 1 0 9.222442 3.077771 -0.326806 40 44 0 -10.840375 -0.083091 0.560327 41 6 0 -6.425851 0.019013 0.204310 42 6 0 -5.145207 0.041520 0.146633 43 6 0 -12.731097 0.428274 1.806738 44 1 0 -13.547968 1.058494 1.461659 45 6 0 -11.554388 0.871690 2.507639 46 1 0 -11.332381 1.892687 2.809957 47 6 0 -10.784610 -0.283096 2.832572 48 1 0 -9.842075 -0.287653 3.376900 49 6 0 -12.663308 -0.976889 1.681066 50 1 0 -13.419908 -1.609083 1.219529 51 6 0 -11.447084 -1.429306 2.303344 52 1 0 -11.128012 -2.462666 2.416759 53 15 0 -11.040424 -1.604053 -1.193510 54 15 0 -10.957890 1.805389 -0.792160 55 6 0 -11.277434 -3.325148 -0.600274 56 1 0 -12.200007 -3.405976 -0.009770 57 1 0 -11.339482 -4.016614 -1.454510 58 1 0 -10.425417 -3.609267 0.033297 59 6 0 -9.608867 -1.789048 -2.322661 60 1 0 -8.735164 -2.103819 -1.735136 61 1 0 -9.828115 -2.546593 -3.089783 62 1 0 -9.368674 -0.836510 -2.809626 63 6 0 -12.469400 -1.353744 -2.318904 64 1 0 -12.544540 -2.175897 -3.046758 65 1 0 -13.396841 -1.305711 -1.730017 66 1 0 -12.355826 -0.406877 -2.864434 67 6 0 -12.645638 2.345404 -1.274242 68 1 0 -12.594274 3.239716 -1.913952 69 1 0 -13.164359 1.543174 -1.816864 70 1 0 -13.226536 2.587896 -0.373367 71 6 0 -10.046654 1.802555 -2.383988 72 1 0 -10.485512 1.077699 -3.082814 73 1 0 -10.091674 2.801176 -2.843647 74 1 0 -8.996070 1.535943 -2.201294 75 6 0 -10.267593 3.279758 0.051600 76 1 0 -10.313568 4.163924 -0.602323 77 1 0 -10.837805 3.480935 0.968937 78 1 0 -9.222592 3.077813 0.326924 79 6 0 3.856794 0.057621 -0.098932 80 6 0 -3.856796 0.057955 0.098552 81 6 0 1.285782 0.076596 -0.029295 82 6 0 2.572486 0.069782 -0.062024 83 6 0 -2.572493 0.070068 0.061482 84 6 0 -1.285790 0.076778 0.028676 85 6 0 -0.000004 0.079290 -0.000307 86 6 0 -9.002330 -0.044619 0.360465 87 6 0 -7.720082 -0.006518 0.274542 88 6 0 9.002350 -0.044679 -0.360496 89 6 0 7.720096 -0.006761 -0.274580 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2990.404661 Sum of electronic and thermal Energies= -2990.348772 Sum of electronic and thermal Enthalpies= -2990.347828 Sum of electronic and thermal Free Energies= -2990.500900 RuC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 11.473713 -0.059245 -0.563915 2 6 0 7.062918 0.097444 -0.189676 3 6 0 5.786659 0.131073 -0.131990 4 6 0 13.318397 0.586935 -1.824986 5 1 0 14.108128 1.247032 -1.471790 6 6 0 12.110373 0.996974 -2.489295 7 1 0 11.833851 2.015741 -2.751474 8 6 0 11.389247 -0.183018 -2.838433 9 1 0 10.438835 -0.215506 -3.367983 10 6 0 13.322723 -0.823292 -1.743621 11 1 0 14.118522 -1.433273 -1.319485 12 6 0 12.116575 -1.311295 -2.361003 13 1 0 11.844636 -2.354086 -2.505309 14 15 0 11.651844 -1.704475 1.074441 15 15 0 11.644576 1.717272 0.922555 16 6 0 11.905862 -3.373780 0.353326 17 1 0 12.839229 -3.401458 -0.225143 18 1 0 11.957586 -4.129512 1.151914 19 1 0 11.067149 -3.611846 -0.315844 20 6 0 10.196544 -1.972562 2.155402 21 1 0 9.341143 -2.264293 1.530464 22 1 0 10.406202 -2.767711 2.886343 23 1 0 9.931863 -1.049290 2.684740 24 6 0 13.054819 -1.558343 2.251561 25 1 0 13.130075 -2.458788 2.880039 26 1 0 13.992780 -1.429219 1.692330 27 1 0 12.914399 -0.686191 2.904995 28 6 0 13.338082 2.156497 1.480435 29 1 0 13.304334 3.019256 2.163266 30 1 0 13.805431 1.307256 1.996829 31 1 0 13.956915 2.416795 0.610749 32 6 0 10.693278 1.634083 2.487824 33 1 0 11.089688 0.843528 3.139674 34 1 0 10.759645 2.593633 3.021996 35 1 0 9.640129 1.416657 2.260739 36 6 0 11.034956 3.272074 0.165427 37 1 0 11.092491 4.106906 0.880521 38 1 0 11.641172 3.513549 -0.718719 39 1 0 9.992912 3.129296 -0.154159 40 44 0 -11.473733 -0.059265 0.563963 41 6 0 -7.062934 0.097488 0.189770 42 6 0 -5.786678 0.131116 0.131998 43 6 0 -13.318439 0.586864 1.825030 44 1 0 -14.108157 1.246991 1.471860 45 6 0 -12.110426 0.996848 2.489392 46 1 0 -11.833899 2.015596 2.751639 47 6 0 -11.389321 -0.183174 2.838476 48 1 0 -10.438920 -0.215704 3.368043 49 6 0 -13.322779 -0.823359 1.743580 50 1 0 -14.118577 -1.433306 1.319392 51 6 0 -12.116651 -1.311413 2.360964 52 1 0 -11.844726 -2.354215 2.505210 53 15 0 -11.651841 -1.704416 -1.074475 54 15 0 -11.644510 1.717315 -0.922442 55 6 0 -11.905929 -3.373751 -0.353453 56 1 0 -12.839328 -3.401443 0.224964 57 1 0 -11.957622 -4.129441 -1.152083 58 1 0 -11.067255 -3.611867 0.315749 59 6 0 -10.196500 -1.972490 -2.155385 60 1 0 -9.341146 -2.264318 -1.530429 61 1 0 -10.406163 -2.767569 -2.886401 62 1 0 -9.931743 -1.049189 -2.684634 63 6 0 -13.054757 -1.558201 -2.251656 64 1 0 -13.130021 -2.458635 -2.880151 65 1 0 -13.992740 -1.429043 -1.692471 66 1 0 -12.914262 -0.686048 -2.905072 67 6 0 -13.337990 2.156597 -1.480357 68 1 0 -13.304206 3.019386 -2.163148 69 1 0 -13.805340 1.307388 -1.996801 70 1 0 -13.956840 2.416867 -0.610675 71 6 0 -10.693159 1.634171 -2.487681 72 1 0 -11.089570 0.843659 -3.139583 73 1 0 -10.759482 2.593749 -3.021810 74 1 0 -9.640024 1.416706 -2.260571 75 6 0 -11.034885 3.272072 -0.165226 76 1 0 -11.092411 4.106945 -0.880274 77 1 0 -11.641102 3.513500 0.718931 78 1 0 -9.992843 3.129269 0.154356 79 6 0 4.495227 0.157320 -0.089372 80 6 0 -4.495251 0.157315 0.089235 81 6 0 1.925653 0.189813 -0.031266 82 6 0 3.215694 0.176913 -0.056878 83 6 0 -3.215721 0.176849 0.056584 84 6 0 0.644750 0.196297 -0.010323 85 6 0 -1.925682 0.189711 0.030838 86 6 0 -0.644780 0.196248 0.009856 87 6 0 -9.637338 0.003506 0.347261 88 6 0 -8.359003 0.057737 0.256976 89 6 0 9.637325 0.003539 -0.347155 90 6 0 8.358990 0.057736 -0.256859 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3028.471362 Sum of electronic and thermal Energies= -3028.414583 Sum of electronic and thermal Enthalpies= -3028.413639 Sum of electronic and thermal Free Energies= -3028.570087 RuC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -12.126382 -0.065507 0.574339 2 6 0 -6.434962 0.162268 0.114441 3 6 0 -5.140549 0.195232 0.072083 4 6 0 -13.970574 0.598880 1.833139 5 1 0 -14.757087 1.262687 1.479737 6 6 0 -12.759163 1.003658 2.493165 7 1 0 -12.475050 2.022380 2.747971 8 6 0 -12.040565 -0.178117 2.841712 9 1 0 -11.089212 -0.214444 3.369130 10 6 0 -13.984429 -0.811208 1.756337 11 1 0 -14.785544 -1.417706 1.337304 12 6 0 -12.779075 -1.303196 2.370860 13 1 0 -12.512668 -2.347401 2.516247 14 15 0 -12.304673 -1.714942 -1.057747 15 15 0 -12.329861 1.679518 -0.945177 16 6 0 -12.554641 -3.379309 -0.323580 17 1 0 -13.489738 -3.406089 0.252169 18 1 0 -12.600851 -4.141373 -1.116479 19 1 0 -11.716834 -3.609016 0.349630 20 6 0 -10.847155 -1.988707 -2.134142 21 1 0 -9.997032 -2.290440 -1.506961 22 1 0 -11.061085 -2.778978 -2.869165 23 1 0 -10.571307 -1.065442 -2.657102 24 6 0 -13.708166 -1.585895 -2.236193 25 1 0 -13.777457 -2.493298 -2.855204 26 1 0 -14.647021 -1.457644 -1.678322 27 1 0 -13.573272 -0.720312 -2.899141 28 6 0 -14.032949 2.095358 -1.491462 29 1 0 -14.012119 2.937258 -2.200335 30 1 0 -14.505585 1.229910 -1.974377 31 1 0 -14.639312 2.380639 -0.620805 32 6 0 -11.389621 1.586956 -2.516182 33 1 0 -11.787599 0.791495 -3.160803 34 1 0 -11.463756 2.543105 -3.055395 35 1 0 -10.334419 1.374683 -2.294328 36 6 0 -11.730933 3.251174 -0.213870 37 1 0 -11.818432 4.077567 -0.935758 38 1 0 -12.321979 3.491041 0.680920 39 1 0 -10.679990 3.129898 0.084455 40 44 0 12.126335 -0.065519 -0.574351 41 6 0 6.434938 0.162369 -0.114335 42 6 0 5.140527 0.195313 -0.071919 43 6 0 13.970358 0.598921 -1.833368 44 1 0 14.756868 1.262799 -1.480093 45 6 0 12.758857 1.003583 -2.493300 46 1 0 12.474653 2.022273 -2.748131 47 6 0 12.040305 -0.178259 -2.841713 48 1 0 11.088902 -0.214677 -3.369035 49 6 0 13.984318 -0.811164 -1.756494 50 1 0 14.785518 -1.417588 -1.337517 51 6 0 12.778932 -1.303263 -2.370868 52 1 0 12.512581 -2.347495 -2.516172 53 15 0 12.304742 -1.714950 1.057730 54 15 0 12.329977 1.679537 0.945115 55 6 0 12.554803 -3.379288 0.323534 56 1 0 13.489892 -3.406003 -0.252233 57 1 0 12.601075 -4.141357 1.116425 58 1 0 11.716997 -3.609040 -0.349661 59 6 0 10.847257 -1.988848 2.134141 60 1 0 9.997148 -2.290651 1.506976 61 1 0 11.061273 -2.779109 2.869149 62 1 0 10.571335 -1.065618 2.657117 63 6 0 13.708245 -1.585854 2.236160 64 1 0 13.777569 -2.493257 2.855169 65 1 0 14.647090 -1.457575 1.678277 66 1 0 13.573335 -0.720277 2.899112 67 6 0 14.033109 2.095335 1.491291 68 1 0 14.012346 2.937271 2.200124 69 1 0 14.505741 1.229893 1.974221 70 1 0 14.639432 2.380550 0.620586 71 6 0 11.389812 1.587071 2.516171 72 1 0 11.787811 0.791631 3.160803 73 1 0 11.463995 2.543241 3.055340 74 1 0 10.334597 1.374805 2.294373 75 6 0 11.731074 3.251189 0.213785 76 1 0 11.818675 4.077612 0.935625 77 1 0 12.322054 3.490983 -0.681069 78 1 0 10.680098 3.129951 -0.084444 79 6 0 -3.861511 0.220477 0.043879 80 6 0 3.861489 0.220542 -0.043684 81 6 0 -1.287242 0.249041 0.010507 82 6 0 -2.570489 0.238383 0.023687 83 6 0 2.570468 0.238446 -0.023478 84 6 0 1.287221 0.249073 -0.010288 85 6 0 -0.000011 0.252630 0.000125 86 6 0 7.708827 0.121433 -0.172130 87 6 0 -7.708851 0.121353 0.172236 88 6 0 10.283000 0.010596 -0.346489 89 6 0 9.008630 0.072534 -0.244675 90 6 0 -10.283024 0.010577 0.346647 91 6 0 -9.008653 0.072517 0.244840 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3066.516941 Sum of electronic and thermal Energies= -3066.458885 Sum of electronic and thermal Enthalpies= -3066.457941 Sum of electronic and thermal Free Energies= -3066.617398 RuC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 12.759433 -0.069663 -0.564269 2 6 0 7.071795 0.136893 -0.134117 3 6 0 5.779926 0.167838 -0.091763 4 6 0 14.604834 0.573673 -1.824272 5 1 0 15.395303 1.232782 -1.470835 6 6 0 13.397812 0.985225 -2.489508 7 1 0 13.122736 2.004294 -2.752006 8 6 0 12.675167 -0.193830 -2.838515 9 1 0 11.724698 -0.225080 -3.368025 10 6 0 14.607161 -0.836639 -1.742573 11 1 0 15.401882 -1.447671 -1.317937 12 6 0 13.400704 -1.323032 -2.360655 13 1 0 13.127206 -2.365430 -2.504757 14 15 0 12.928577 -1.714402 1.073925 15 15 0 12.927500 1.705728 0.922151 16 6 0 13.182880 -3.384472 0.354136 17 1 0 14.117975 -3.413316 -0.221494 18 1 0 13.231100 -4.140270 1.152886 19 1 0 12.345997 -3.621460 -0.317706 20 6 0 11.469626 -1.981555 2.150402 21 1 0 10.615643 -2.271438 1.522687 22 1 0 11.675922 -2.777484 2.881452 23 1 0 11.204508 -1.058242 2.679455 24 6 0 14.327531 -1.571639 2.256639 25 1 0 14.399094 -2.472384 2.885129 26 1 0 15.267643 -1.443707 1.700781 27 1 0 14.186233 -0.699408 2.909796 28 6 0 14.619550 2.144001 1.485725 29 1 0 14.584782 3.008460 2.166363 30 1 0 15.083335 1.295089 2.005915 31 1 0 15.242148 2.400841 0.617716 32 6 0 11.971713 1.624453 2.484983 33 1 0 12.365485 0.833635 3.138120 34 1 0 12.037488 2.584101 3.019050 35 1 0 10.919049 1.407889 2.254878 36 6 0 12.321668 3.261620 0.163852 37 1 0 12.377850 4.096385 0.879137 38 1 0 12.930516 3.502492 -0.718653 39 1 0 11.280417 3.119614 -0.158677 40 44 0 -12.759425 -0.069666 0.564306 41 6 0 -7.071794 0.136807 0.133988 42 6 0 -5.779927 0.167731 0.091578 43 6 0 -14.604813 0.573704 1.824308 44 1 0 -15.395269 1.232827 1.470868 45 6 0 -13.397784 0.985236 2.489543 46 1 0 -13.122689 2.004300 2.752040 47 6 0 -12.675161 -0.193831 2.838553 48 1 0 -11.724694 -0.225099 3.368065 49 6 0 -14.607167 -0.836608 1.742610 50 1 0 -15.401897 -1.447626 1.317973 51 6 0 -13.400719 -1.323021 2.360695 52 1 0 -13.127241 -2.365424 2.504801 53 15 0 -12.928593 -1.714394 -1.073896 54 15 0 -12.927492 1.705741 -0.922095 55 6 0 -13.182896 -3.384465 -0.354108 56 1 0 -14.117981 -3.413301 0.221537 57 1 0 -13.231136 -4.140261 -1.152859 58 1 0 -12.346004 -3.621460 0.317720 59 6 0 -11.469659 -1.981546 -2.150394 60 1 0 -10.615661 -2.271410 -1.522691 61 1 0 -11.675959 -2.777488 -2.881429 62 1 0 -11.204561 -1.058238 -2.679467 63 6 0 -14.327566 -1.571615 -2.256586 64 1 0 -14.399133 -2.472348 -2.885095 65 1 0 -15.267668 -1.443703 -1.700710 66 1 0 -14.186284 -0.699369 -2.909726 67 6 0 -14.619547 2.144047 -1.485629 68 1 0 -14.584775 3.008504 -2.166268 69 1 0 -15.083359 1.295144 -2.005809 70 1 0 -15.242123 2.400900 -0.617608 71 6 0 -11.971741 1.624459 -2.484949 72 1 0 -12.365536 0.833647 -3.138079 73 1 0 -12.037515 2.584109 -3.019011 74 1 0 -10.919074 1.407881 -2.254867 75 6 0 -12.321615 3.261617 -0.163800 76 1 0 -12.377786 4.096384 -0.879084 77 1 0 -12.930447 3.502505 0.718712 78 1 0 -11.280363 3.119588 0.158718 79 6 0 4.500981 0.192335 -0.060217 80 6 0 -4.500982 0.192263 0.060038 81 6 0 1.930019 0.222540 -0.019953 82 6 0 3.210711 0.210467 -0.036986 83 6 0 -3.210712 0.210429 0.036811 84 6 0 0.640631 0.228572 -0.006187 85 6 0 -1.930021 0.222528 0.019771 86 6 0 -0.640633 0.228559 0.005973 87 6 0 -8.347206 0.098876 0.192144 88 6 0 8.347209 0.098941 -0.192214 89 6 0 -10.921159 -0.002822 0.349715 90 6 0 -9.643855 0.055055 0.259646 91 6 0 10.921167 -0.002790 -0.349686 92 6 0 9.643860 0.055098 -0.259657 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3104.573541 Sum of electronic and thermal Energies= -3104.514900 Sum of electronic and thermal Enthalpies= -3104.513956 Sum of electronic and thermal Free Energies= -3104.675225 RuC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -13.413294 0.078629 -0.576207 2 6 0 -6.417063 -0.197037 -0.069281 3 6 0 -5.149749 -0.225794 -0.040211 4 6 0 -15.257992 -0.579651 -1.835614 5 1 0 -16.044365 -1.244741 -1.484310 6 6 0 -14.047460 -0.981876 -2.498618 7 1 0 -13.763646 -1.999612 -2.757693 8 6 0 -13.328182 0.201194 -2.841875 9 1 0 -12.377090 0.239487 -3.369608 10 6 0 -15.271333 0.830208 -1.752772 11 1 0 -16.071978 1.435095 -1.330531 12 6 0 -14.066579 1.324491 -2.366457 13 1 0 -13.799806 2.369229 -2.507294 14 15 0 -13.589780 1.719394 1.064661 15 15 0 -13.612645 -1.671794 0.937103 16 6 0 -13.841886 3.387312 0.338964 17 1 0 -14.778100 3.416506 -0.234856 18 1 0 -13.886761 4.145622 1.135535 19 1 0 -13.005460 3.620563 -0.334752 20 6 0 -12.130640 1.989502 2.139904 21 1 0 -11.281474 2.293185 1.512441 22 1 0 -12.343789 2.777288 2.877824 23 1 0 -11.853887 1.064546 2.659335 24 6 0 -14.991156 1.584924 2.245190 25 1 0 -15.059741 2.489572 2.868308 26 1 0 -15.930884 1.458627 1.688368 27 1 0 -14.854792 0.716504 2.904094 28 6 0 -15.314171 -2.092939 1.484586 29 1 0 -15.291196 -2.939681 2.187598 30 1 0 -15.786194 -1.231094 1.974551 31 1 0 -15.922347 -2.372437 0.613314 32 6 0 -12.669816 -1.586053 2.507070 33 1 0 -13.067538 -0.794502 3.156666 34 1 0 -12.741591 -2.545128 3.041390 35 1 0 -11.615381 -1.371255 2.284044 36 6 0 -13.012837 -3.239199 0.197308 37 1 0 -13.096602 -4.068973 0.915744 38 1 0 -13.606054 -3.476084 -0.696847 39 1 0 -11.963049 -3.114228 -0.103495 40 44 0 13.414565 0.076363 0.572672 41 6 0 6.436905 -0.191103 0.071946 42 6 0 5.147967 -0.221163 0.042811 43 6 0 15.257624 -0.588648 1.832178 44 1 0 16.043476 -1.253338 1.478858 45 6 0 14.045785 -0.992136 2.492591 46 1 0 13.760923 -2.010320 2.748516 47 6 0 13.329284 0.190562 2.841608 48 1 0 12.377694 0.227923 3.368525 49 6 0 15.272642 0.821465 1.754801 50 1 0 16.074035 1.427170 1.335149 51 6 0 14.067749 1.314808 2.369473 52 1 0 13.802261 2.359208 2.514850 53 15 0 13.585407 1.725577 -1.058434 54 15 0 13.604462 -1.672883 -0.941353 55 6 0 13.841431 3.390300 -0.326668 56 1 0 14.778322 3.415247 0.246253 57 1 0 13.886719 4.151908 -1.120049 58 1 0 13.006373 3.622010 0.349256 59 6 0 12.124173 2.002151 -2.129342 60 1 0 11.275785 2.301911 -1.498813 61 1 0 12.335080 2.794184 -2.863330 62 1 0 11.846947 1.079979 -2.653659 63 6 0 14.982735 1.594838 -2.244462 64 1 0 15.050247 2.501561 -2.864690 65 1 0 15.924221 1.465323 -1.691372 66 1 0 14.843049 0.728708 -2.905771 67 6 0 15.302709 -2.093521 -1.499580 68 1 0 15.275934 -2.941694 -2.200754 69 1 0 15.770347 -1.232105 -1.994569 70 1 0 15.917101 -2.370343 -0.631883 71 6 0 12.654490 -1.581563 -2.506833 72 1 0 13.049143 -0.786352 -3.153868 73 1 0 12.724477 -2.537878 -3.046283 74 1 0 11.600883 -1.368080 -2.278606 75 6 0 13.007655 -3.242860 -0.204415 76 1 0 13.086395 -4.070240 -0.926166 77 1 0 13.605625 -3.483553 0.685548 78 1 0 11.959690 -3.118208 0.102970 79 6 0 -3.844682 -0.248285 -0.020262 80 6 0 3.868679 -0.244169 0.023168 81 6 0 -1.272449 -0.272650 -0.002266 82 6 0 -2.576302 -0.263550 -0.009067 83 6 0 2.572883 -0.261024 0.011780 84 6 0 1.298808 -0.271239 0.005264 85 6 0 -0.001987 -0.275151 0.001341 86 6 0 7.722413 -0.154645 0.115650 87 6 0 -7.721725 -0.160297 -0.113025 88 6 0 9.002623 -0.110617 0.174976 89 6 0 -8.987742 -0.116682 -0.172952 90 6 0 -11.563861 -0.000326 -0.348517 91 6 0 -10.293787 -0.064736 -0.246497 92 6 0 11.574351 0.002637 0.350280 93 6 0 10.297057 -0.060073 0.248818 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3142.619707 Sum of electronic and thermal Energies= -3142.559863 Sum of electronic and thermal Enthalpies= -3142.558919 Sum of electronic and thermal Free Energies= -3142.723271 RuC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 44 0 -14.045010 -0.081547 0.564609 2 6 0 -7.064426 0.175326 0.091695 3 6 0 -5.786183 0.204352 0.059856 4 6 0 -15.890958 0.559125 1.823766 5 1 0 -16.682069 1.217416 1.470195 6 6 0 -14.684822 0.971907 2.489883 7 1 0 -14.411000 1.991200 2.752791 8 6 0 -13.960852 -0.206380 2.838609 9 1 0 -13.010297 -0.236613 3.368008 10 6 0 -15.891543 -0.851256 1.741598 11 1 0 -16.685327 -1.463141 1.316450 12 6 0 -14.684824 -1.336327 2.360248 13 1 0 -14.409974 -2.378398 2.504057 14 15 0 -14.205963 -1.725653 -1.073605 15 15 0 -14.210471 1.692960 -0.921610 16 6 0 -14.460853 -3.396491 -0.355282 17 1 0 -15.397617 -3.426371 0.217587 18 1 0 -14.505832 -4.152234 -1.154277 19 1 0 -13.625794 -3.632689 0.319103 20 6 0 -12.743518 -1.991990 -2.145746 21 1 0 -11.890940 -2.280183 -1.515365 22 1 0 -12.946632 -2.788608 -2.876940 23 1 0 -12.477915 -1.068626 -2.674476 24 6 0 -15.600952 -1.585745 -2.261716 25 1 0 -15.669046 -2.486700 -2.890302 26 1 0 -16.543140 -1.458912 -1.709164 27 1 0 -15.458665 -0.713389 -2.914506 28 6 0 -15.901151 2.130400 -1.490435 29 1 0 -15.865449 2.996280 -2.169226 30 1 0 -16.361746 1.281727 -2.013884 31 1 0 -16.527118 2.384290 -0.623993 32 6 0 -13.250481 1.613573 -2.482157 33 1 0 -13.641748 0.822535 -3.136540 34 1 0 -13.315719 2.573335 -3.016080 35 1 0 -12.198277 1.397817 -2.249229 36 6 0 -13.608178 3.249810 -0.162118 37 1 0 -13.663146 4.084579 -0.877497 38 1 0 -14.219457 3.490017 0.718894 39 1 0 -12.567661 3.108516 0.163103 40 44 0 14.044945 -0.081612 -0.564802 41 6 0 7.064403 0.175143 -0.091166 42 6 0 5.786163 0.204153 -0.059159 43 6 0 15.890788 0.559046 -1.824105 44 1 0 16.681877 1.217406 -1.470620 45 6 0 14.684596 0.971711 -2.490198 46 1 0 14.410708 1.990967 -2.753177 47 6 0 13.960671 -0.206643 -2.838789 48 1 0 13.010094 -0.236970 -3.368144 49 6 0 15.891452 -0.851328 -1.741822 50 1 0 16.685286 -1.463137 -1.316656 51 6 0 14.684728 -1.336512 -2.360373 52 1 0 14.409928 -2.378610 -2.504086 53 15 0 14.206088 -1.725520 1.073585 54 15 0 14.210502 1.693090 0.921173 55 6 0 14.460927 -3.396426 0.355405 56 1 0 15.397628 -3.426336 -0.217568 57 1 0 14.506017 -4.152091 1.154469 58 1 0 13.625799 -3.632708 -0.318864 59 6 0 12.743782 -1.991768 2.145937 60 1 0 11.891111 -2.279980 1.515690 61 1 0 12.946983 -2.788349 2.877146 62 1 0 12.478270 -1.068371 2.674657 63 6 0 15.601226 -1.585449 2.261502 64 1 0 15.669393 -2.486308 2.890217 65 1 0 16.543345 -1.458711 1.708809 66 1 0 15.459033 -0.712990 2.914176 67 6 0 15.901243 2.130695 1.489696 68 1 0 15.865585 2.996624 2.168427 69 1 0 16.361978 1.282094 2.013139 70 1 0 16.527064 2.384565 0.623142 71 6 0 13.250749 1.613846 2.481872 72 1 0 13.642151 0.822907 3.136293 73 1 0 13.316015 2.573676 3.015670 74 1 0 12.198522 1.398007 2.249124 75 6 0 13.608007 3.249817 0.161588 76 1 0 13.663018 4.084665 0.876871 77 1 0 14.219152 3.489973 -0.719531 78 1 0 12.567455 3.108420 -0.163477 79 6 0 -4.495546 0.227350 0.037317 80 6 0 4.495529 0.227109 -0.036427 81 6 0 -1.925782 0.255848 0.011297 82 6 0 -3.215278 0.244507 0.021940 83 6 0 3.215262 0.244283 -0.020925 84 6 0 -0.644557 0.261405 0.003875 85 6 0 1.925767 0.255679 -0.010199 86 6 0 0.644544 0.261345 -0.002756 87 6 0 8.356764 0.139839 -0.134371 88 6 0 -8.356792 0.140059 0.134790 89 6 0 9.631282 0.097884 -0.193565 90 6 0 -9.631316 0.098114 0.193849 91 6 0 12.204808 -0.010980 -0.352029 92 6 0 10.928527 0.050241 -0.261877 93 6 0 -12.204859 -0.010841 0.351982 94 6 0 -10.928569 0.050443 0.261999 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3180.675351 Sum of electronic and thermal Energies= -3180.614847 Sum of electronic and thermal Enthalpies= -3180.613903 Sum of electronic and thermal Free Energies= -3180.780016 MnCC in singlet: MnC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.155890 -1.490879 -0.997484 2 15 0 4.006513 1.667083 -0.719720 3 6 0 5.485736 -2.725910 -0.785145 4 1 0 5.197057 -3.443624 -0.002669 5 1 0 5.654738 -3.273429 -1.724664 6 1 0 6.421781 -2.235541 -0.482412 7 6 0 2.736714 -2.458094 -1.624415 8 1 0 3.051099 -3.094781 -2.464866 9 1 0 2.342292 -3.091498 -0.816754 10 1 0 1.938099 -1.778748 -1.951588 11 6 0 2.779538 3.019366 -0.730827 12 1 0 2.969208 3.700912 -1.573465 13 1 0 1.768722 2.597403 -0.812737 14 1 0 2.852556 3.585480 0.209570 15 6 0 5.623353 2.524745 -0.668333 16 1 0 5.672776 3.299055 -1.448554 17 1 0 5.758748 3.000076 0.314668 18 1 0 6.444713 1.810105 -0.820029 19 6 0 1.898796 -0.046733 0.372398 20 6 0 0.644341 -0.035064 0.123183 21 6 0 4.692471 -0.420651 -2.412599 22 1 0 4.562304 -0.963485 -3.362046 23 1 0 5.773847 -0.245607 -2.289195 24 6 0 3.923439 0.901422 -2.403546 25 1 0 4.315891 1.603962 -3.155687 26 1 0 2.856920 0.739989 -2.629465 27 15 0 -4.155807 -1.490874 0.997507 28 15 0 -4.006406 1.667085 0.719740 29 6 0 -5.485683 -2.725895 0.785297 30 1 0 -5.197084 -3.443614 0.002795 31 1 0 -5.654597 -3.273412 1.724834 32 1 0 -6.421756 -2.235523 0.482655 33 6 0 -2.736577 -2.458104 1.624294 34 1 0 -3.050879 -3.094784 2.464780 35 1 0 -2.342249 -3.091515 0.816592 36 1 0 -1.937920 -1.778765 1.951377 37 6 0 -2.779400 3.019342 0.730736 38 1 0 -2.968970 3.700885 1.573398 39 1 0 -1.768584 2.597356 0.812540 40 1 0 -2.852498 3.585465 -0.209650 41 6 0 -5.623231 2.524784 0.668511 42 1 0 -5.672562 3.299092 1.448739 43 1 0 -5.758709 3.000121 -0.314476 44 1 0 -6.444592 1.810162 0.820284 45 6 0 -1.898828 -0.046767 -0.372602 46 6 0 -0.644359 -0.035093 -0.123463 47 6 0 -4.692240 -0.420645 2.412675 48 1 0 -4.561994 -0.963485 3.362107 49 1 0 -5.773625 -0.245583 2.289369 50 6 0 -3.923186 0.901415 2.403554 51 1 0 -4.315553 1.603959 3.155736 52 1 0 -2.856648 0.739962 2.629370 53 25 0 3.672063 -0.072889 0.815721 54 25 0 -3.672142 -0.072887 -0.815743 55 6 0 -3.382916 -1.591805 -1.827062 56 6 0 -3.365186 1.211909 -2.109813 57 8 0 -3.149008 2.027191 -2.876772 58 8 0 -3.172332 -2.547763 -2.411746 59 6 0 3.382710 -1.591803 1.827012 60 6 0 3.365008 1.211902 2.109771 61 6 0 5.522415 -0.080452 1.219862 62 6 0 -5.522535 -0.080412 -1.219694 63 8 0 6.637735 -0.082413 1.446230 64 8 0 3.172045 -2.547768 2.411655 65 8 0 3.148723 2.027209 2.876674 66 8 0 -6.637876 -0.082350 -1.445966 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4974.083812 Sum of electronic and thermal Energies= -4974.037634 Sum of electronic and thermal Enthalpies= -4974.036690 Sum of electronic and thermal Free Energies= -4974.166004 MnC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.699571 1.577481 -0.880987 2 15 0 -4.569069 -1.580436 -0.893967 3 6 0 -6.046529 2.785496 -0.617103 4 1 0 -5.799038 3.428238 0.241084 5 1 0 -6.175796 3.417722 -1.508515 6 1 0 -6.992050 2.266890 -0.404156 7 6 0 -3.266380 2.610964 -1.354639 8 1 0 -3.548358 3.311350 -2.154928 9 1 0 -2.921985 3.182601 -0.480320 10 1 0 -2.441818 1.971975 -1.698700 11 6 0 -3.354266 -2.942747 -0.964639 12 1 0 -3.523347 -3.563330 -1.857335 13 1 0 -2.335881 -2.531086 -0.989343 14 1 0 -3.459909 -3.571365 -0.067989 15 6 0 -6.189545 -2.425585 -1.006591 16 1 0 -6.201633 -3.115923 -1.863418 17 1 0 -6.372640 -2.998470 -0.085348 18 1 0 -7.001413 -1.694028 -1.123554 19 6 0 -2.538945 0.011620 0.430126 20 6 0 -1.274112 0.007168 0.196700 21 6 0 -5.161471 0.653073 -2.421287 22 1 0 -4.977156 1.283992 -3.304814 23 1 0 -6.248165 0.474694 -2.375577 24 6 0 -4.394226 -0.668019 -2.494100 25 1 0 -4.743107 -1.297124 -3.328135 26 1 0 -3.316801 -0.490126 -2.643356 27 15 0 4.699577 1.577440 0.881010 28 15 0 4.568942 -1.580461 0.893952 29 6 0 6.046787 2.785223 0.617351 30 1 0 5.799585 3.427962 -0.240921 31 1 0 6.175968 3.417472 1.508759 32 1 0 6.992267 2.266449 0.404634 33 6 0 3.266457 2.611172 1.354334 34 1 0 3.548380 3.311544 2.154654 35 1 0 2.922328 3.182830 0.479924 36 1 0 2.441727 1.972321 1.698254 37 6 0 3.354208 -2.942846 0.964396 38 1 0 3.523151 -3.563409 1.857132 39 1 0 2.335792 -2.531247 0.988896 40 1 0 3.460063 -3.571468 0.067774 41 6 0 6.189448 -2.425516 1.006867 42 1 0 6.201439 -3.115809 1.863732 43 1 0 6.372719 -2.998441 0.085684 44 1 0 7.001258 -1.693910 1.123920 45 6 0 2.538984 0.011652 -0.430231 46 6 0 1.274166 0.007184 -0.196726 47 6 0 5.161043 0.653014 2.421435 48 1 0 4.976508 1.283945 3.304908 49 1 0 6.247745 0.474615 2.376018 50 6 0 4.393766 -0.668068 2.494063 51 1 0 4.742465 -1.297195 3.328158 52 1 0 3.316311 -0.490168 2.643092 53 25 0 -4.300377 -0.000452 0.814341 54 25 0 4.300434 -0.000457 -0.814360 55 6 0 0.000032 0.006990 0.000020 56 6 0 4.074478 1.378494 -2.019793 57 6 0 4.027870 -1.354914 -2.036129 58 8 0 3.832888 -2.209642 -2.765579 59 8 0 3.906401 2.250746 -2.735112 60 6 0 -4.074321 1.378453 2.019811 61 6 0 -4.027834 -1.354968 2.036047 62 6 0 -6.166822 -0.037483 1.103772 63 6 0 6.166891 -0.037577 -1.103720 64 8 0 -7.294865 -0.059443 1.257562 65 8 0 -3.906091 2.250633 2.735180 66 8 0 -3.832804 -2.209695 2.765486 67 8 0 7.294936 -0.059577 -1.257491 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5012.172310 Sum of electronic and thermal Energies= -5012.125637 Sum of electronic and thermal Enthalpies= -5012.124693 Sum of electronic and thermal Free Energies= -5012.254498 MnC6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.351214 1.574243 0.898303 2 15 0 5.214638 -1.594573 0.884595 3 6 0 6.710613 2.775633 0.671797 4 1 0 6.482779 3.428852 -0.183876 5 1 0 6.828388 3.397947 1.571711 6 1 0 7.656156 2.252429 0.470352 7 6 0 3.911735 2.608579 1.348336 8 1 0 4.184577 3.313096 2.148195 9 1 0 3.575375 3.173584 0.466774 10 1 0 3.083872 1.969973 1.684438 11 6 0 3.995960 -2.953670 0.925970 12 1 0 4.137226 -3.567819 1.827850 13 1 0 2.979037 -2.538474 0.913636 14 1 0 4.128037 -3.588261 0.037172 15 6 0 6.833232 -2.439773 1.021393 16 1 0 6.833503 -3.133708 1.875392 17 1 0 7.030897 -3.008948 0.100815 18 1 0 7.642491 -1.707654 1.152917 19 6 0 3.188659 0.018292 -0.455441 20 6 0 1.924154 0.016745 -0.259596 21 6 0 5.779256 0.633365 2.438417 22 1 0 5.578455 1.255638 3.324528 23 1 0 6.866459 0.454095 2.412123 24 6 0 5.011213 -0.688800 2.485976 25 1 0 5.344994 -1.322784 3.322547 26 1 0 3.931144 -0.512683 2.616527 27 15 0 -5.350568 1.574370 -0.898359 28 15 0 -5.214672 -1.594580 -0.884593 29 6 0 -6.708864 2.776948 -0.671475 30 1 0 -6.479994 3.430254 0.183855 31 1 0 -6.826658 3.399077 -1.571516 32 1 0 -7.654727 2.254602 -0.469308 33 6 0 -3.910473 2.607420 -1.349349 34 1 0 -4.183210 3.312073 -2.149128 35 1 0 -3.573108 3.172239 -0.468054 36 1 0 -3.083332 1.968102 -1.685881 37 6 0 -3.995465 -2.953198 -0.926316 38 1 0 -4.136799 -3.567435 -1.828126 39 1 0 -2.978698 -2.537620 -0.914315 40 1 0 -4.127017 -3.587806 -0.037451 41 6 0 -6.832973 -2.440436 -1.020797 42 1 0 -6.833085 -3.134718 -1.874513 43 1 0 -7.030333 -3.009304 -0.099964 44 1 0 -7.642504 -1.708658 -1.152547 45 6 0 -3.188710 0.018205 0.455936 46 6 0 -1.924182 0.016731 0.260235 47 6 0 -5.780016 0.633494 -2.438048 48 1 0 -5.579833 1.255648 -3.324383 49 1 0 -6.867227 0.454387 -2.410837 50 6 0 -5.012158 -0.688778 -2.486076 51 1 0 -5.346530 -1.322734 -3.322434 52 1 0 -3.932147 -0.512794 -2.617333 53 25 0 4.979395 0.005070 -0.809836 54 25 0 -4.979530 0.005123 0.809858 55 6 0 -0.631382 0.017937 0.084677 56 6 0 0.631379 0.017892 -0.083848 57 6 0 -4.767804 1.426047 1.971973 58 6 0 -4.724301 -1.373263 2.013214 59 8 0 -4.542063 -2.243941 2.726307 60 8 0 -4.609557 2.325723 2.654362 61 6 0 4.767293 1.426151 -1.971652 62 6 0 4.723569 -1.373259 -2.013155 63 6 0 6.846178 -0.029862 -1.098703 64 6 0 -6.846437 -0.029487 1.097831 65 8 0 7.974216 -0.051989 -1.253639 66 8 0 4.608861 2.326006 -2.653767 67 8 0 4.541011 -2.243875 -2.726239 68 8 0 -7.974572 -0.051276 1.252139 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5050.196371 Sum of electronic and thermal Energies= -5050.148444 Sum of electronic and thermal Enthalpies= -5050.147500 Sum of electronic and thermal Free Energies= -5050.280221 MnC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.948990 1.579050 0.893607 2 15 0 5.811722 -1.576945 0.914847 3 6 0 7.308576 2.782220 0.674494 4 1 0 7.092920 3.423019 -0.193657 5 1 0 7.409845 3.416711 1.567887 6 1 0 8.258504 2.259003 0.495105 7 6 0 4.503871 2.619211 1.313914 8 1 0 4.762244 3.326177 2.116368 9 1 0 4.186512 3.182678 0.424199 10 1 0 3.667933 1.984379 1.637529 11 6 0 4.592283 -2.936435 0.951089 12 1 0 4.729214 -3.552482 1.852332 13 1 0 3.574651 -2.522544 0.937590 14 1 0 4.726762 -3.569621 0.061570 15 6 0 7.425294 -2.425811 1.087785 16 1 0 7.408757 -3.108351 1.950736 17 1 0 7.635514 -3.007171 0.177746 18 1 0 8.234982 -1.694954 1.222772 19 6 0 3.828845 0.013712 -0.476471 20 6 0 2.559757 0.011923 -0.284668 21 6 0 6.355123 0.661486 2.454305 22 1 0 6.139837 1.296578 3.327809 23 1 0 7.442612 0.482117 2.448444 24 6 0 5.585573 -0.659188 2.506169 25 1 0 5.906827 -1.285802 3.353093 26 1 0 4.504022 -0.480622 2.619903 27 15 0 -5.949180 1.578978 -0.893647 28 15 0 -5.811605 -1.577002 -0.914793 29 6 0 -7.308924 2.781974 -0.674553 30 1 0 -7.093350 3.422818 0.193584 31 1 0 -7.410278 3.416435 -1.567958 32 1 0 -8.258783 2.258635 -0.495154 33 6 0 -4.504200 2.619323 -1.313979 34 1 0 -4.762667 3.326237 -2.116447 35 1 0 -4.186917 3.182852 -0.424275 36 1 0 -3.668177 1.984596 -1.637580 37 6 0 -4.592074 -2.936410 -0.951007 38 1 0 -4.728970 -3.552491 -1.852232 39 1 0 -3.574469 -2.522451 -0.937526 40 1 0 -4.726504 -3.569583 -0.061470 41 6 0 -7.425120 -2.425984 -1.087691 42 1 0 -7.408548 -3.108536 -1.950631 43 1 0 -7.635284 -3.007345 -0.177639 44 1 0 -8.234862 -1.695188 -1.222675 45 6 0 -3.828833 0.013874 0.476386 46 6 0 -2.559747 0.012151 0.284567 47 6 0 -6.355207 0.661328 -2.454323 48 1 0 -6.139971 1.296416 -3.327843 49 1 0 -7.442679 0.481858 -2.448470 50 6 0 -5.585536 -0.659277 -2.506144 51 1 0 -5.906734 -1.285946 -3.353048 52 1 0 -4.504001 -0.480617 -2.619882 53 25 0 5.608646 -0.003632 -0.806534 54 25 0 -5.608617 -0.003618 0.806530 55 6 0 1.275329 0.013208 -0.139579 56 6 0 -5.421453 1.369929 2.024403 57 6 0 -5.369044 -1.361299 2.031704 58 8 0 -5.196968 -2.218164 2.764515 59 8 0 -5.279794 2.239424 2.748914 60 6 0 5.421409 1.369851 -2.024468 61 6 0 5.369257 -1.361381 -2.031668 62 6 0 7.478922 -0.045389 -1.034867 63 6 0 -7.478879 -0.045554 1.034945 64 8 0 8.612234 -0.070008 -1.150801 65 8 0 5.279677 2.239293 -2.749028 66 8 0 5.197274 -2.218279 -2.764462 67 8 0 -8.612181 -0.070251 1.150963 68 6 0 -1.275315 0.013424 0.139509 69 6 0 0.000007 0.014301 -0.000036 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5088.277595 Sum of electronic and thermal Energies= -5088.229036 Sum of electronic and thermal Enthalpies= -5088.228091 Sum of electronic and thermal Free Energies= -5088.362485 MnC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.598693 1.577377 0.902818 2 15 0 6.460637 -1.588176 0.906316 3 6 0 7.963866 2.777988 0.706459 4 1 0 7.759077 3.425218 -0.159515 5 1 0 8.058139 3.406315 1.604936 6 1 0 8.913849 2.252740 0.533194 7 6 0 5.149095 2.615675 1.310222 8 1 0 5.403111 3.327844 2.109467 9 1 0 4.832630 3.171662 0.415627 10 1 0 4.313421 1.980410 1.633148 11 6 0 5.238055 -2.944451 0.925161 12 1 0 5.353804 -3.553176 1.834282 13 1 0 4.222665 -2.527450 0.883012 14 1 0 5.391534 -3.584753 0.043913 15 6 0 8.072395 -2.437754 1.091977 16 1 0 8.049250 -3.123941 1.951872 17 1 0 8.290939 -3.015296 0.181423 18 1 0 8.880354 -1.706662 1.236430 19 6 0 4.478379 0.017896 -0.492654 20 6 0 3.210370 0.019544 -0.324625 21 6 0 6.986848 0.648373 2.461177 22 1 0 6.762585 1.276863 3.337236 23 1 0 8.074425 0.469343 2.464848 24 6 0 6.218766 -0.674072 2.498135 25 1 0 6.532743 -1.303194 3.345967 26 1 0 5.135840 -0.498030 2.602213 27 15 0 -6.599560 1.577217 -0.902714 28 15 0 -6.460387 -1.588251 -0.906214 29 6 0 -7.966329 2.776112 -0.706925 30 1 0 -7.762994 3.423273 0.159443 31 1 0 -8.060739 3.404655 -1.605235 32 1 0 -8.915766 2.249587 -0.534558 33 6 0 -5.150974 2.617339 -1.309036 34 1 0 -5.405238 3.329111 -2.108556 35 1 0 -4.835959 3.173827 -0.414237 36 1 0 -4.314248 1.983081 -1.631213 37 6 0 -5.238312 -2.944986 -0.924459 38 1 0 -5.353652 -3.553502 -1.833772 39 1 0 -4.222793 -2.528375 -0.881522 40 1 0 -5.392662 -3.585396 -0.043445 41 6 0 -8.072366 -2.437258 -1.092585 42 1 0 -8.049181 -3.123236 -1.952647 43 1 0 -8.291317 -3.014969 -0.182238 44 1 0 -8.880077 -1.705900 -1.237070 45 6 0 -4.478351 0.018256 0.491964 46 6 0 -3.210386 0.020031 0.323607 47 6 0 -6.985867 0.648101 -2.461512 48 1 0 -6.760926 1.276733 -3.337295 49 1 0 -8.073392 0.468786 -2.466291 50 6 0 -6.217483 -0.674186 -2.497898 51 1 0 -6.530754 -1.303381 -3.345941 52 1 0 -5.134513 -0.497972 -2.601183 53 25 0 6.277833 -0.000718 -0.803689 54 25 0 -6.277677 -0.000749 0.803727 55 6 0 1.914978 0.022627 -0.186513 56 6 0 -6.097889 1.405876 1.986263 57 6 0 -6.047411 -1.379796 2.009347 58 8 0 -5.881616 -2.251625 2.725490 59 8 0 -5.960842 2.297950 2.683549 60 6 0 6.098143 1.405763 -1.986428 61 6 0 6.048539 -1.379936 -2.009306 62 6 0 8.147803 -0.040020 -1.036019 63 6 0 -8.147537 -0.040726 1.036920 64 8 0 9.280853 -0.064277 -1.155659 65 8 0 5.961203 2.297650 -2.683975 66 8 0 5.883334 -2.251831 -2.725503 67 8 0 -9.280509 -0.065468 1.157167 68 6 0 -1.915004 0.023013 0.185390 69 6 0 -0.645902 0.024269 0.060208 70 6 0 0.645875 0.024109 -0.061349 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5126.306250 Sum of electronic and thermal Energies= -5126.256462 Sum of electronic and thermal Enthalpies= -5126.255518 Sum of electronic and thermal Free Energies= -5126.393001 MnC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.213890 1.578824 0.900684 2 15 0 7.071241 -1.575342 0.926629 3 6 0 8.582152 2.777349 0.710039 4 1 0 8.387235 3.417237 -0.163636 5 1 0 8.667305 3.412999 1.604250 6 1 0 9.533266 2.249755 0.551037 7 6 0 5.763850 2.625297 1.287768 8 1 0 6.008285 3.335923 2.091303 9 1 0 5.465036 3.184076 0.388740 10 1 0 4.919972 1.994299 1.597853 11 6 0 5.849791 -2.933579 0.941546 12 1 0 5.965291 -3.545968 1.848216 13 1 0 4.833395 -2.518397 0.902583 14 1 0 6.003314 -3.570406 0.057754 15 6 0 8.679568 -2.426452 1.136844 16 1 0 8.645338 -3.104803 2.002524 17 1 0 8.906594 -3.012026 0.233597 18 1 0 9.487502 -1.695921 1.283450 19 6 0 5.116990 0.014969 -0.500939 20 6 0 3.847200 0.015751 -0.330961 21 6 0 7.584059 0.665556 2.473413 22 1 0 7.349818 1.303263 3.340119 23 1 0 8.671236 0.485057 2.492531 24 6 0 6.813077 -0.654737 2.512025 25 1 0 7.116502 -1.279867 3.366578 26 1 0 5.729519 -0.475689 2.603066 27 15 0 -7.213438 1.578962 -0.900634 28 15 0 -7.071472 -1.575230 -0.926777 29 6 0 -8.581480 2.777754 -0.710077 30 1 0 -8.386549 3.417530 0.163677 31 1 0 -8.666386 3.413494 -1.604247 32 1 0 -9.532722 2.250340 -0.551244 33 6 0 -5.763137 2.625166 -1.287458 34 1 0 -6.007309 3.335875 -2.091001 35 1 0 -5.464357 3.183850 -0.388359 36 1 0 -4.919334 1.994017 -1.597437 37 6 0 -5.850333 -2.933748 -0.941646 38 1 0 -5.965840 -3.546018 -1.848394 39 1 0 -4.833848 -2.518806 -0.902488 40 1 0 -6.004138 -3.570628 -0.057941 41 6 0 -8.679973 -2.425953 -1.137226 42 1 0 -8.645808 -3.104263 -2.002941 43 1 0 -8.907241 -3.011523 -0.234037 44 1 0 -9.487718 -1.695220 -1.283882 45 6 0 -5.117035 0.014555 0.501124 46 6 0 -3.847229 0.015268 0.331258 47 6 0 -7.583605 0.665885 -2.473473 48 1 0 -7.349113 1.303603 -3.340104 49 1 0 -8.670820 0.485629 -2.492741 50 6 0 -6.812911 -0.654578 -2.512080 51 1 0 -7.116373 -1.279586 -3.366709 52 1 0 -5.729301 -0.475769 -2.602978 53 25 0 6.909006 -0.006305 -0.801154 54 25 0 -6.909088 -0.006351 0.801135 55 6 0 2.557530 0.018714 -0.209810 56 6 0 -6.743394 1.363395 2.025138 57 6 0 -6.686646 -1.365315 2.027109 58 8 0 -6.526074 -2.223395 2.761483 59 8 0 -6.616054 2.231312 2.754598 60 6 0 6.743491 1.363565 -2.025041 61 6 0 6.686118 -1.365118 -2.027218 62 6 0 8.778938 -0.051933 -0.993021 63 6 0 -8.779051 -0.051576 0.992807 64 8 0 9.915075 -0.078795 -1.085779 65 8 0 6.616172 2.231588 -2.754379 66 8 0 6.525302 -2.223118 -2.761631 67 8 0 -9.915205 -0.078180 1.085426 68 6 0 -2.557553 0.018350 0.210173 69 6 0 1.282216 0.021110 -0.098347 70 6 0 -1.282239 0.020922 0.098721 71 6 0 -0.000012 0.021186 0.000177 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5164.382362 Sum of electronic and thermal Energies= -5164.331848 Sum of electronic and thermal Enthalpies= -5164.330904 Sum of electronic and thermal Free Energies= -5164.470440 MnC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.862781 1.577626 0.906237 2 15 0 7.720509 -1.584837 0.919582 3 6 0 9.235790 2.773122 0.732195 4 1 0 9.049819 3.417038 -0.140453 5 1 0 9.315731 3.404987 1.629553 6 1 0 10.186456 2.243048 0.578620 7 6 0 6.410245 2.623684 1.283131 8 1 0 6.652316 3.339041 2.083189 9 1 0 6.111939 3.175756 0.379900 10 1 0 5.566344 1.993243 1.593855 11 6 0 6.497622 -2.941194 0.921619 12 1 0 6.595278 -3.546011 1.835428 13 1 0 5.483363 -2.524252 0.857611 14 1 0 6.667790 -3.585139 0.046108 15 6 0 9.327869 -2.435372 1.139075 16 1 0 9.289059 -3.117420 2.001660 17 1 0 9.562022 -3.016903 0.234991 18 1 0 10.133593 -1.703960 1.293814 19 6 0 5.766272 0.017543 -0.511747 20 6 0 4.497548 0.021101 -0.357553 21 6 0 8.219256 0.655765 2.477032 22 1 0 7.977943 1.288351 3.345595 23 1 0 9.306429 0.475907 2.503363 24 6 0 7.450280 -0.666413 2.504741 25 1 0 7.748615 -1.292883 3.360158 26 1 0 6.365694 -0.489891 2.588610 27 15 0 -7.862893 1.577582 -0.906277 28 15 0 -7.720500 -1.584879 -0.919542 29 6 0 -9.235912 2.773058 -0.732174 30 1 0 -9.049880 3.417014 0.140431 31 1 0 -9.315941 3.404882 -1.629552 32 1 0 -10.186554 2.242970 -0.578496 33 6 0 -6.410401 2.623652 -1.283307 34 1 0 -6.652540 3.338989 -2.083360 35 1 0 -6.112029 3.175744 -0.380109 36 1 0 -5.566516 1.993213 -1.594082 37 6 0 -6.497543 -2.941174 -0.921629 38 1 0 -6.595239 -3.546025 -1.835410 39 1 0 -5.483300 -2.524177 -0.857712 40 1 0 -6.667611 -3.585098 -0.046083 41 6 0 -9.327829 -2.435502 -1.138900 42 1 0 -9.289045 -3.117575 -2.001467 43 1 0 -9.561890 -3.017017 -0.234782 44 1 0 -10.133602 -1.704135 -1.293606 45 6 0 -5.766249 0.017617 0.511644 46 6 0 -4.497524 0.021261 0.357455 47 6 0 -8.219455 0.655661 -2.477018 48 1 0 -7.978234 1.288230 -3.345618 49 1 0 -9.306623 0.475754 -2.503262 50 6 0 -7.450426 -0.666486 -2.504746 51 1 0 -7.748794 -1.292992 -3.360125 52 1 0 -6.365854 -0.489918 -2.588699 53 25 0 7.572466 -0.005043 -0.798801 54 25 0 -7.572427 -0.005030 0.798789 55 6 0 3.200468 0.026150 -0.239110 56 6 0 -7.411419 1.392115 1.993137 57 6 0 -7.356142 -1.383075 2.006049 58 8 0 -7.199635 -2.254782 2.724958 59 8 0 -7.286826 2.279070 2.699775 60 6 0 7.411457 1.392064 -1.993190 61 6 0 7.356299 -1.383127 -2.006039 62 6 0 9.441979 -0.048512 -0.996754 63 6 0 -9.441929 -0.048572 0.996837 64 8 0 10.577732 -0.075042 -1.094792 65 8 0 7.286845 2.278986 -2.699866 66 8 0 7.199869 -2.254854 -2.724939 67 8 0 -10.577675 -0.075113 1.094959 68 6 0 -3.200438 0.026400 0.239095 69 6 0 1.929399 0.030088 -0.135744 70 6 0 0.636997 0.031759 -0.043671 71 6 0 -1.929364 0.030302 0.135772 72 6 0 -0.636961 0.031841 0.043713 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5202.414223 Sum of electronic and thermal Energies= -5202.362529 Sum of electronic and thermal Enthalpies= -5202.361585 Sum of electronic and thermal Free Energies= -5202.504170 MnC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.487213 -1.578612 0.903353 2 15 0 -8.338163 1.573514 0.936944 3 6 0 -9.864296 -2.770340 0.732526 4 1 0 -9.686924 -3.407767 -0.146669 5 1 0 -9.938206 -3.408817 1.625708 6 1 0 -10.814897 -2.237002 0.590512 7 6 0 -7.036575 -2.634036 1.263574 8 1 0 -7.271932 -3.347479 2.067301 9 1 0 -6.754299 -3.189240 0.357006 10 1 0 -6.184904 -2.008457 1.563084 11 6 0 -7.116668 2.931933 0.937745 12 1 0 -7.215605 3.539649 1.849486 13 1 0 -6.101313 2.516758 0.877782 14 1 0 -7.285925 3.573081 0.059960 15 6 0 -9.942696 2.424802 1.176114 16 1 0 -9.895413 3.100059 2.043573 17 1 0 -10.183440 3.013156 0.278249 18 1 0 -10.748278 1.693545 1.331820 19 6 0 -6.403987 -0.015474 -0.514553 20 6 0 -5.134722 -0.018726 -0.356995 21 6 0 -8.828130 -0.670661 2.486296 22 1 0 -8.579363 -1.311648 3.346539 23 1 0 -9.914580 -0.488750 2.525349 24 6 0 -8.055549 0.648987 2.516239 25 1 0 -8.344755 1.271962 3.377291 26 1 0 -6.970808 0.468982 2.589179 27 15 0 8.487043 -1.578675 -0.903278 28 15 0 8.338174 1.573457 -0.936985 29 6 0 9.864069 -2.770479 -0.732516 30 1 0 9.686738 -3.407853 0.146724 31 1 0 9.937859 -3.409002 -1.625675 32 1 0 10.814716 -2.237192 -0.590613 33 6 0 7.036310 -2.634025 -1.263333 34 1 0 7.271550 -3.347507 -2.067060 35 1 0 6.754083 -3.189186 -0.356723 36 1 0 6.184648 -2.008404 -1.562784 37 6 0 7.116756 2.931945 -0.937744 38 1 0 7.215662 3.539624 -1.849513 39 1 0 6.101382 2.516830 -0.877693 40 1 0 7.286113 3.573114 -0.059994 41 6 0 9.942736 2.424643 -1.176322 42 1 0 9.895426 3.099860 -2.043811 43 1 0 10.183580 3.013031 -0.278505 44 1 0 10.748266 1.693334 -1.332050 45 6 0 6.404018 -0.015360 0.514749 46 6 0 5.134757 -0.018606 0.357158 47 6 0 8.827881 -0.670810 -2.486288 48 1 0 8.579002 -1.311817 -3.346484 49 1 0 9.914339 -0.488968 -2.525440 50 6 0 8.055379 0.648883 -2.516219 51 1 0 8.344553 1.271808 -3.377319 52 1 0 6.970621 0.468940 -2.589067 53 25 0 -8.205483 0.010171 -0.796663 54 25 0 8.205543 0.010194 0.796697 55 6 0 -3.841533 -0.023802 -0.248171 56 6 0 8.054411 -1.355402 2.025475 57 6 0 7.991492 1.370843 2.020769 58 8 0 7.836741 2.230737 2.754741 59 8 0 7.936830 -2.221869 2.758797 60 6 0 -8.054312 -1.355489 -2.025368 61 6 0 -7.991258 1.370757 -2.020774 62 6 0 -10.073618 0.060438 -0.964341 63 6 0 10.073692 0.060362 0.964229 64 8 0 -11.211525 0.090356 -1.041122 65 8 0 -7.936852 -2.221947 -2.758719 66 8 0 -7.836341 2.230597 -2.754776 67 8 0 11.211606 0.090254 1.040928 68 6 0 3.841579 -0.023660 0.248191 69 6 0 -2.567222 -0.027952 -0.151816 70 6 0 -1.281090 -0.029773 -0.073521 71 6 0 2.567280 -0.027756 0.151693 72 6 0 1.281155 -0.029560 0.073272 73 6 0 0.000032 -0.030692 -0.000119 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5240.486563 Sum of electronic and thermal Energies= -5240.434097 Sum of electronic and thermal Enthalpies= -5240.433153 Sum of electronic and thermal Free Energies= -5240.577969 MnC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.133435 -1.576542 -0.909016 2 15 0 8.987094 1.583319 -0.929027 3 6 0 10.511154 -2.769204 -0.751014 4 1 0 10.337723 -3.411145 0.125658 5 1 0 10.581301 -3.403089 -1.647744 6 1 0 11.462210 -2.236282 -0.610317 7 6 0 7.679241 -2.627696 -1.265747 8 1 0 7.913350 -3.345075 -2.066330 9 1 0 7.393160 -3.177213 -0.357010 10 1 0 6.829950 -2.000399 -1.567986 11 6 0 7.763200 2.938978 -0.919570 12 1 0 7.846931 3.540462 -1.836933 13 1 0 6.750378 2.521434 -0.839078 14 1 0 7.945306 3.586188 -0.048868 15 6 0 10.590188 2.435977 -1.172657 16 1 0 10.539499 3.115470 -2.036611 17 1 0 10.835214 3.019969 -0.273068 18 1 0 11.394723 1.704972 -1.335206 19 6 0 7.052798 -0.017154 0.523558 20 6 0 5.784402 -0.022762 0.377379 21 6 0 9.468047 -0.659676 -2.487987 22 1 0 9.215792 -1.295134 -3.351343 23 1 0 10.554579 -0.478574 -2.529393 24 6 0 8.697711 0.661860 -2.509403 25 1 0 8.984614 1.286556 -3.370013 26 1 0 7.612284 0.484323 -2.578913 27 15 0 -9.133675 -1.576492 0.908983 28 15 0 -8.987208 1.583365 0.928916 29 6 0 -10.511421 -2.769095 0.750764 30 1 0 -10.337870 -3.411059 -0.125868 31 1 0 -10.581750 -3.402962 1.647493 32 1 0 -11.462428 -2.236132 0.609894 33 6 0 -7.679600 -2.627706 1.266027 34 1 0 -7.913907 -3.345045 2.066587 35 1 0 -7.393373 -3.177269 0.357365 36 1 0 -6.830334 -2.000446 1.568413 37 6 0 -7.763250 2.938966 0.919634 38 1 0 -7.847111 3.540476 1.836968 39 1 0 -6.750431 2.521377 0.839326 40 1 0 -7.945179 3.586164 0.048886 41 6 0 -10.590306 2.436107 1.172221 42 1 0 -10.539738 3.115634 2.036156 43 1 0 -10.835146 3.020072 0.272565 44 1 0 -11.394904 1.705146 1.334658 45 6 0 -7.052720 -0.017250 -0.523263 46 6 0 -5.784338 -0.022894 -0.376944 47 6 0 -9.468549 -0.659558 2.487857 48 1 0 -9.216493 -1.294994 3.351287 49 1 0 -10.555082 -0.478407 2.529043 50 6 0 -8.698161 0.661946 2.509377 51 1 0 -8.985204 1.286681 3.369912 52 1 0 -7.612755 0.484368 2.579100 53 25 0 8.865112 0.009004 0.794603 54 25 0 -8.864978 0.008985 -0.794640 55 6 0 4.485882 -0.029741 0.269323 56 6 0 -8.717211 -1.380809 -1.997203 57 6 0 -8.656878 1.385550 -2.003028 58 8 0 -8.505809 2.256976 -2.723976 59 8 0 -8.601452 -2.263985 -2.710598 60 6 0 8.717485 -1.380733 1.997247 61 6 0 8.657301 1.385614 2.002987 62 6 0 10.733107 0.055936 0.966847 63 6 0 -10.732941 0.056000 -0.967211 64 8 0 11.870793 0.084402 1.047963 65 8 0 8.601864 -2.263896 2.710680 66 8 0 8.506428 2.257083 2.723927 67 8 0 -11.870610 0.084517 -1.048542 68 6 0 -4.485824 -0.029916 -0.268854 69 6 0 3.214586 -0.035469 0.177185 70 6 0 1.921543 -0.038575 0.100647 71 6 0 -3.214522 -0.035683 -0.176771 72 6 0 0.646049 -0.040511 0.033070 73 6 0 -1.921475 -0.038789 -0.100292 74 6 0 -0.646011 -0.040597 -0.032705 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5278.520828 Sum of electronic and thermal Energies= -5278.467220 Sum of electronic and thermal Enthalpies= -5278.466275 Sum of electronic and thermal Free Energies= -5278.614051 MnC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.766187 -1.578168 0.902120 2 15 0 -9.606399 1.571520 0.948191 3 6 0 -11.154730 -2.759064 0.746926 4 1 0 -10.995260 -3.393115 -0.138121 5 1 0 -11.220604 -3.401502 1.637882 6 1 0 -12.102869 -2.217350 0.621115 7 6 0 -8.319004 -2.647177 1.235757 8 1 0 -8.548096 -3.363278 2.038910 9 1 0 -8.054717 -3.199057 0.321752 10 1 0 -7.457986 -2.029884 1.525477 11 6 0 -8.384837 2.930035 0.939154 12 1 0 -8.468737 3.531705 1.856390 13 1 0 -7.370846 2.514870 0.859607 14 1 0 -8.567957 3.576855 0.068332 15 6 0 -11.206988 2.422725 1.214751 16 1 0 -11.147842 3.093465 2.084960 17 1 0 -11.459760 3.015357 0.323031 18 1 0 -12.010530 1.690679 1.377111 19 6 0 -7.690142 -0.016011 -0.523274 20 6 0 -6.421847 -0.022932 -0.373510 21 6 0 -10.077978 -0.677472 2.495774 22 1 0 -9.816686 -1.323427 3.348576 23 1 0 -11.163148 -0.492743 2.553756 24 6 0 -9.302079 0.640435 2.519814 25 1 0 -9.576834 1.260260 3.387862 26 1 0 -8.216723 0.457925 2.575035 27 15 0 9.766156 -1.578186 -0.902080 28 15 0 9.606528 1.571512 -0.948161 29 6 0 11.154640 -2.759142 -0.746824 30 1 0 10.995100 -3.393184 0.138217 31 1 0 11.220525 -3.401584 -1.637776 32 1 0 12.102798 -2.217469 -0.620971 33 6 0 8.318939 -2.647130 -1.235773 34 1 0 8.548025 -3.363238 -2.038922 35 1 0 8.054598 -3.199002 -0.321779 36 1 0 7.457958 -2.029797 -1.525517 37 6 0 8.385042 2.930096 -0.939187 38 1 0 8.469022 3.531759 -1.856421 39 1 0 7.371023 2.514988 -0.859689 40 1 0 8.568157 3.576907 -0.068358 41 6 0 11.207177 2.422627 -1.214640 42 1 0 11.148116 3.093364 -2.084857 43 1 0 11.459933 3.015252 -0.322910 44 1 0 12.010689 1.690537 -1.376950 45 6 0 7.690115 -0.015915 0.523195 46 6 0 6.421826 -0.022808 0.373379 47 6 0 10.078056 -0.677506 -2.495726 48 1 0 9.816753 -1.323448 -3.348535 49 1 0 11.163239 -0.492843 -2.553675 50 6 0 9.302235 0.640446 -2.519799 51 1 0 9.577073 1.260258 -3.387831 52 1 0 8.216872 0.457999 -2.575082 53 25 0 -9.499625 0.016475 -0.792717 54 25 0 9.499584 0.016473 0.792742 55 6 0 -5.125939 -0.031043 -0.271290 56 6 0 9.360793 -1.343485 2.027497 57 6 0 9.288326 1.380294 2.012184 58 8 0 9.135747 2.242695 2.744141 59 8 0 9.251485 -2.207616 2.765345 60 6 0 -9.360983 -1.343492 -2.027476 61 6 0 -9.288359 1.380282 -2.012174 62 6 0 -11.365408 0.074302 -0.942367 63 6 0 11.365363 0.074205 0.942487 64 8 0 -12.504517 0.108958 -1.007178 65 8 0 -9.251682 -2.207650 -2.765293 66 8 0 -9.135785 2.242694 -2.744120 67 8 0 12.504470 0.108773 1.007374 68 6 0 5.125920 -0.030934 0.271131 69 6 0 -3.852985 -0.038027 -0.182756 70 6 0 -2.564110 -0.042091 -0.114538 71 6 0 3.852968 -0.037941 0.182568 72 6 0 -1.284497 -0.045084 -0.054476 73 6 0 2.564094 -0.042040 0.114332 74 6 0 -0.000007 -0.045758 -0.000125 75 6 0 1.284483 -0.045054 0.054245 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5316.590298 Sum of electronic and thermal Energies= -5316.535876 Sum of electronic and thermal Enthalpies= -5316.534932 Sum of electronic and thermal Free Energies= -5316.685232 MnC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.410302 -1.575228 0.908301 2 15 0 -10.255623 1.581798 0.939397 3 6 0 -11.796813 -2.759758 0.763503 4 1 0 -11.638019 -3.398743 -0.118086 5 1 0 -11.859794 -3.397054 1.658333 6 1 0 -12.746122 -2.220377 0.636351 7 6 0 -8.958709 -2.637383 1.243145 8 1 0 -9.187323 -3.356626 2.043617 9 1 0 -8.687786 -3.184646 0.328405 10 1 0 -8.101525 -2.016828 1.536826 11 6 0 -9.031629 2.937515 0.921467 12 1 0 -9.103195 3.534784 1.842594 13 1 0 -8.020137 2.519951 0.825853 14 1 0 -9.224512 3.588669 0.056038 15 6 0 -11.855008 2.434945 1.206642 16 1 0 -11.793759 3.110740 2.072784 17 1 0 -12.110429 3.022452 0.312265 18 1 0 -12.657902 1.703526 1.375251 19 6 0 -8.338555 -0.016734 -0.530814 20 6 0 -7.070969 -0.025253 -0.389243 21 6 0 -10.720867 -0.665093 2.496595 22 1 0 -10.458128 -1.305010 3.353514 23 1 0 -11.806332 -0.481691 2.553843 24 6 0 -9.947853 0.655000 2.513397 25 1 0 -10.222543 1.277011 3.379916 26 1 0 -8.861924 0.475347 2.567944 27 15 0 10.410434 -1.575188 -0.908335 28 15 0 10.255674 1.581832 -0.939361 29 6 0 11.796936 -2.759713 -0.763416 30 1 0 11.638044 -3.398732 0.118131 31 1 0 11.860027 -3.396972 -1.658264 32 1 0 12.746224 -2.220325 -0.636130 33 6 0 8.958880 -2.637334 -1.243381 34 1 0 9.187603 -3.356576 -2.043823 35 1 0 8.687823 -3.184593 -0.328680 36 1 0 8.101742 -2.016772 -1.537183 37 6 0 9.031613 2.937491 -0.921520 38 1 0 9.103228 3.534771 -1.842636 39 1 0 8.020133 2.519881 -0.825988 40 1 0 9.224397 3.588648 -0.056071 41 6 0 11.855047 2.435062 -1.206407 42 1 0 11.793852 3.110895 -2.072524 43 1 0 12.110360 3.022536 -0.311977 44 1 0 12.657987 1.703685 -1.374974 45 6 0 8.338514 -0.016818 0.530650 46 6 0 7.070939 -0.025363 0.388993 47 6 0 10.721177 -0.664999 -2.496565 48 1 0 10.458572 -1.304898 -3.353539 49 1 0 11.806643 -0.481559 -2.553665 50 6 0 9.948121 0.655069 -2.513422 51 1 0 10.222895 1.277116 -3.379889 52 1 0 8.862204 0.475385 -2.568107 53 25 0 -10.156478 0.015213 -0.790969 54 25 0 10.156416 0.015199 0.790956 55 6 0 -5.771073 -0.034990 -0.286764 56 6 0 10.020260 -1.366977 2.001684 57 6 0 9.951398 1.392202 1.997448 58 8 0 9.802623 2.264546 2.718287 59 8 0 9.912362 -2.246469 2.721378 60 6 0 -10.020349 -1.366935 -2.001731 61 6 0 -9.951634 1.392267 -1.997430 62 6 0 -12.022342 0.068480 -0.944517 63 6 0 12.022263 0.068550 0.944651 64 8 0 -13.161331 0.100930 -1.013095 65 8 0 -9.912511 -2.246416 -2.721447 66 8 0 -9.802964 2.264637 -2.718260 67 8 0 13.161244 0.100999 1.013362 68 6 0 5.771039 -0.035083 0.286558 69 6 0 -4.500300 -0.043271 -0.200375 70 6 0 -3.206415 -0.048699 -0.132254 71 6 0 4.500256 -0.043429 0.200312 72 6 0 -1.930725 -0.052681 -0.075107 73 6 0 3.206367 -0.048910 0.132314 74 6 0 -0.638581 -0.054481 -0.023995 75 6 0 0.638528 -0.054545 0.024096 76 6 0 1.930671 -0.052856 0.075210 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5354.626479 Sum of electronic and thermal Energies= -5354.570915 Sum of electronic and thermal Enthalpies= -5354.569971 Sum of electronic and thermal Free Energies= -5354.723606 MnC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.050726 -1.577739 0.891378 2 15 0 -10.865824 1.567972 0.967736 3 6 0 -12.461596 -2.734356 0.751786 4 1 0 -12.329938 -3.361013 -0.143058 5 1 0 -12.520872 -3.385407 1.636930 6 1 0 -13.402696 -2.175631 0.649885 7 6 0 -9.616109 -2.675712 1.183002 8 1 0 -9.840532 -3.396503 1.983239 9 1 0 -9.382140 -3.221782 0.257285 10 1 0 -8.737957 -2.076888 1.459631 11 6 0 -9.644039 2.926402 0.951510 12 1 0 -9.707993 3.516091 1.878081 13 1 0 -8.632351 2.511770 0.844717 14 1 0 -9.845056 3.584482 0.093161 15 6 0 -12.460491 2.417536 1.274031 16 1 0 -12.385048 3.078663 2.150294 17 1 0 -12.729386 3.019609 0.393430 18 1 0 -13.261292 1.683939 1.442751 19 6 0 -8.975533 -0.017002 -0.531461 20 6 0 -7.708328 -0.032418 -0.387450 21 6 0 -11.317739 -0.692607 2.502620 22 1 0 -11.041058 -1.349909 3.341785 23 1 0 -12.399940 -0.501107 2.588096 24 6 0 -10.533095 0.620255 2.523547 25 1 0 -10.785098 1.232544 3.403773 26 1 0 -9.447902 0.430845 2.552239 27 15 0 11.050849 -1.577748 -0.891239 28 15 0 10.865874 1.567962 -0.967643 29 6 0 12.461749 -2.734314 -0.751528 30 1 0 12.330030 -3.360981 0.143300 31 1 0 12.521126 -3.385357 -1.636671 32 1 0 13.402821 -2.175558 -0.649538 33 6 0 9.616297 -2.675782 -1.182961 34 1 0 9.840817 -3.396579 -1.983165 35 1 0 9.382275 -3.221845 -0.257253 36 1 0 8.738143 -2.077002 -1.459674 37 6 0 9.644068 2.926375 -0.951522 38 1 0 9.708095 3.516063 -1.878090 39 1 0 8.632377 2.511729 -0.844817 40 1 0 9.845001 3.584459 -0.093158 41 6 0 12.460553 2.417544 -1.273829 42 1 0 12.385161 3.078673 -2.150095 43 1 0 12.729385 3.019617 -0.393209 44 1 0 13.261371 1.683955 -1.442499 45 6 0 8.975493 -0.017054 0.531388 46 6 0 7.708303 -0.032492 0.387241 47 6 0 11.317950 -0.692623 -2.502470 48 1 0 11.041346 -1.349937 -3.341651 49 1 0 12.400153 -0.501095 -2.587874 50 6 0 10.533275 0.620221 -2.523466 51 1 0 10.785320 1.232502 -3.403686 52 1 0 9.448090 0.430781 -2.552226 53 25 0 -10.792016 0.031345 -0.789187 54 25 0 10.791949 0.031350 0.789286 55 6 0 -6.410235 -0.047686 -0.288613 56 6 0 10.671758 -1.316757 2.037350 57 6 0 10.576839 1.404173 1.996414 58 8 0 10.421977 2.272566 2.721225 59 8 0 10.574418 -2.174937 2.784242 60 6 0 -10.671890 -1.316777 -2.037238 61 6 0 -10.577044 1.404158 -1.996352 62 6 0 -12.655308 0.106597 -0.921254 63 6 0 12.655229 0.106649 0.921509 64 8 0 -13.795178 0.152142 -0.974060 65 8 0 -10.574691 -2.174979 -2.784125 66 8 0 -10.422250 2.272550 -2.721179 67 8 0 13.795092 0.152261 0.974398 68 6 0 6.410221 -0.047733 0.288270 69 6 0 -5.138734 -0.060765 -0.204142 70 6 0 -3.847695 -0.069854 -0.140629 71 6 0 5.138726 -0.060766 0.203702 72 6 0 -2.569658 -0.076887 -0.087109 73 6 0 3.847691 -0.069801 0.140097 74 6 0 -1.282738 -0.080650 -0.042099 75 6 0 0.000000 -0.082129 -0.000328 76 6 0 2.569655 -0.076824 0.086529 77 6 0 1.282737 -0.080594 0.041474 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5392.693635 Sum of electronic and thermal Energies= -5392.637263 Sum of electronic and thermal Enthalpies= -5392.636318 Sum of electronic and thermal Free Energies= -5392.792131 MnC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.691873 -1.573147 0.901475 2 15 0 -11.518925 1.580340 0.954577 3 6 0 -13.094113 -2.740977 0.769273 4 1 0 -12.955838 -3.374681 -0.119564 5 1 0 -13.151340 -3.384491 1.660025 6 1 0 -14.038691 -2.189543 0.659931 7 6 0 -10.248785 -2.656107 1.205709 8 1 0 -10.473361 -3.378094 2.004824 9 1 0 -10.000485 -3.200070 0.282589 10 1 0 -9.378808 -2.048633 1.488815 11 6 0 -10.294068 2.935392 0.930170 12 1 0 -10.350283 3.524605 1.857524 13 1 0 -9.284738 2.517617 0.814732 14 1 0 -10.499777 3.594211 0.073540 15 6 0 -13.113044 2.433795 1.252377 16 1 0 -13.038428 3.102960 2.122585 17 1 0 -13.380868 3.027909 0.366043 18 1 0 -13.914196 1.701869 1.426870 19 6 0 -9.623614 -0.016491 -0.537527 20 6 0 -11.969073 -0.674559 2.503163 21 1 0 -11.694490 -1.322892 3.349981 22 1 0 -13.052393 -0.486047 2.581158 23 6 0 -11.189626 0.641848 2.517278 24 1 0 -11.447167 1.258622 3.392767 25 1 0 -10.103750 0.457002 2.551926 26 15 0 11.691824 -1.573160 -0.901568 27 15 0 11.518872 1.580316 -0.954683 28 6 0 13.094113 -2.740944 -0.769487 29 1 0 12.955942 -3.374650 0.119365 30 1 0 13.151276 -3.384458 -1.660244 31 1 0 14.038683 -2.189479 -0.660235 32 6 0 10.248740 -2.656167 -1.205653 33 1 0 10.473265 -3.378160 -2.004777 34 1 0 10.000537 -3.200124 -0.282503 35 1 0 9.378721 -2.048723 -1.488692 36 6 0 10.294059 2.935407 -0.930183 37 1 0 10.350215 3.524612 -1.857546 38 1 0 9.284726 2.517664 -0.814659 39 1 0 10.499859 3.594228 -0.073576 40 6 0 13.112992 2.433716 -1.252639 41 1 0 13.038319 3.102865 -2.122854 42 1 0 13.380913 3.027840 -0.366341 43 1 0 13.914106 1.701762 -1.427187 44 6 0 9.623651 -0.016492 0.537531 45 6 0 8.357012 -0.031358 0.399657 46 6 0 11.968850 -0.674589 -2.503297 47 1 0 11.694173 -1.322933 -3.350076 48 1 0 13.052162 -0.486082 -2.581410 49 6 0 11.189406 0.641819 -2.517343 50 1 0 11.446860 1.258586 -3.392863 51 1 0 10.103526 0.456978 -2.551876 52 25 0 -11.446845 0.027545 -0.787683 53 25 0 11.446895 0.027540 0.787597 54 6 0 -5.785927 -0.059958 -0.216424 55 6 0 11.326500 -1.343693 2.010746 56 6 0 11.239843 1.409048 1.986835 57 8 0 11.089901 2.284544 2.704080 58 8 0 11.228959 -2.217476 2.739301 59 6 0 -11.326379 -1.343694 -2.010819 60 6 0 -11.239731 1.409046 -1.986916 61 6 0 -13.310457 0.093968 -0.923879 62 6 0 13.310516 0.093973 0.923686 63 8 0 -14.450351 0.134469 -0.980759 64 8 0 -11.228783 -2.217476 -2.739368 65 8 0 -11.089797 2.284557 -2.704145 66 8 0 14.450411 0.134482 0.980535 67 6 0 7.055811 -0.046648 0.300279 68 6 0 -4.491111 -0.069499 -0.152142 69 6 0 -3.215915 -0.076995 -0.099901 70 6 0 5.785935 -0.059749 0.216711 71 6 0 -1.923332 -0.081752 -0.056283 72 6 0 4.491115 -0.069312 0.152495 73 6 0 0.645900 -0.084206 0.018810 74 6 0 3.215917 -0.076898 0.100358 75 6 0 1.923330 -0.081749 0.056818 76 6 0 -0.645908 -0.084192 -0.018253 77 6 0 -8.356992 -0.031408 -0.399503 78 6 0 -7.055800 -0.046811 -0.300032 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5430.731293 Sum of electronic and thermal Energies= -5430.673830 Sum of electronic and thermal Enthalpies= -5430.672885 Sum of electronic and thermal Free Energies= -5430.831527 MnC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.335634 -1.574235 -0.881072 2 15 0 12.128040 1.567116 -0.985569 3 6 0 13.764917 -2.710093 -0.754651 4 1 0 13.656340 -3.330356 0.147726 5 1 0 13.819364 -3.368212 -1.634866 6 1 0 14.699441 -2.137309 -0.672248 7 6 0 10.912878 -2.696586 -1.136482 8 1 0 11.133662 -3.421918 -1.933591 9 1 0 10.704427 -3.236576 -0.201137 10 1 0 10.020767 -2.113743 -1.402193 11 6 0 10.905719 2.925183 -0.964584 12 1 0 10.952693 3.503959 -1.899013 13 1 0 9.896574 2.510933 -0.834826 14 1 0 11.121123 3.593334 -0.117588 15 6 0 13.716679 2.415035 -1.327415 16 1 0 13.626509 3.067053 -2.209084 17 1 0 13.999746 3.025991 -0.457445 18 1 0 14.515027 1.680021 -1.501464 19 6 0 10.260432 -0.014938 0.538339 20 6 0 12.564281 -0.704328 -2.507067 21 1 0 12.275512 -1.372215 -3.333685 22 1 0 13.643312 -0.506762 -2.615582 23 6 0 11.771284 0.603598 -2.526264 24 1 0 12.002716 1.208555 -3.417142 25 1 0 10.686898 0.407562 -2.531224 26 15 0 -12.335579 -1.574267 0.881006 27 15 0 -12.128062 1.567081 0.985582 28 6 0 -13.764803 -2.710194 0.754545 29 1 0 -13.656197 -3.330425 -0.147849 30 1 0 -13.819224 -3.368341 1.634741 31 1 0 -14.699355 -2.137450 0.672158 32 6 0 -10.912766 -2.696546 1.136408 33 1 0 -11.133520 -3.421913 1.933494 34 1 0 -10.704265 -3.236498 0.201053 35 1 0 -10.020694 -2.113658 1.402152 36 6 0 -10.905745 2.925151 0.964636 37 1 0 -10.952689 3.503879 1.899096 38 1 0 -9.896603 2.510908 0.834827 39 1 0 -11.121175 3.593344 0.117680 40 6 0 -13.716708 2.414983 1.327432 41 1 0 -13.626557 3.066988 2.209112 42 1 0 -13.999772 3.025950 0.457468 43 1 0 -14.515051 1.679958 1.501458 44 6 0 -10.260433 -0.014891 -0.538428 45 6 0 -8.994367 -0.038656 -0.399066 46 6 0 -12.564282 -0.704413 2.507017 47 1 0 -12.275519 -1.372314 3.333627 48 1 0 -13.643320 -0.506872 2.615514 49 6 0 -11.771312 0.603531 2.526262 50 1 0 -12.002772 1.208463 3.417149 51 1 0 -10.686922 0.407516 2.531234 52 25 0 12.083121 0.048303 0.785888 53 25 0 -12.083133 0.048319 -0.785916 54 6 0 6.424346 -0.080468 0.220083 55 6 0 -11.979255 -1.288143 -2.046487 56 6 0 -11.863847 1.429742 -1.980998 57 8 0 -11.706309 2.303832 -2.698782 58 8 0 -11.892480 -2.140282 -2.801987 59 6 0 11.979237 -1.288196 2.046420 60 6 0 11.863778 1.429676 1.981017 61 6 0 13.943843 0.139147 0.903264 62 6 0 -13.943859 0.139119 -0.903275 63 8 0 15.084173 0.194502 0.946189 64 8 0 11.892536 -2.140378 2.801881 65 8 0 11.706220 2.303772 2.698790 66 8 0 -15.084190 0.194450 -0.946202 67 6 0 -7.694387 -0.061083 -0.302458 68 6 0 5.131480 -0.095054 0.158627 69 6 0 3.854998 -0.106969 0.108124 70 6 0 -6.424357 -0.080419 -0.220028 71 6 0 2.566097 -0.114920 0.067567 72 6 0 -5.131493 -0.094924 -0.158489 73 6 0 -1.285047 -0.119848 -0.032104 74 6 0 -3.855013 -0.106769 -0.107919 75 6 0 -2.566114 -0.114725 -0.067334 76 6 0 1.285030 -0.119966 0.032331 77 6 0 -0.000008 -0.121358 0.000082 78 6 0 8.994366 -0.038665 0.398968 79 6 0 7.694382 -0.061014 0.302394 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5468.796534 Sum of electronic and thermal Energies= -5468.738271 Sum of electronic and thermal Enthalpies= -5468.737327 Sum of electronic and thermal Free Energies= -5468.897562 MnC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.977284 -1.568196 -0.888352 2 15 0 12.775187 1.580125 -0.975987 3 6 0 14.402022 -2.710455 -0.769073 4 1 0 14.290724 -3.335929 0.129357 5 1 0 14.454475 -3.363282 -1.653327 6 1 0 15.338597 -2.141592 -0.682638 7 6 0 11.549168 -2.681619 -1.151080 8 1 0 11.770509 -3.407838 -1.947229 9 1 0 11.331842 -3.220085 -0.216949 10 1 0 10.661608 -2.093950 -1.420944 11 6 0 11.548524 2.933652 -0.947035 12 1 0 11.586494 3.511258 -1.882580 13 1 0 10.542366 2.515469 -0.807774 14 1 0 11.768447 3.603419 -0.102512 15 6 0 14.361793 2.433304 -1.313682 16 1 0 14.269975 3.091887 -2.190286 17 1 0 14.644833 3.038081 -0.439377 18 1 0 15.160922 1.700581 -1.493952 19 6 0 10.908135 -0.014290 0.545295 20 6 0 13.210276 -0.687593 -2.507742 21 1 0 12.922389 -1.348972 -3.339907 22 1 0 14.289948 -0.491110 -2.612131 23 6 0 12.420100 0.622462 -2.521129 24 1 0 12.654181 1.230727 -3.409080 25 1 0 11.335205 0.428927 -2.529414 26 15 0 -12.977280 -1.568237 0.888205 27 15 0 -12.775140 1.580077 0.975966 28 6 0 -14.402041 -2.710466 0.768916 29 1 0 -14.290777 -3.335910 -0.129539 30 1 0 -14.454486 -3.363323 1.653148 31 1 0 -15.338609 -2.141582 0.682523 32 6 0 -11.549177 -2.681696 1.150853 33 1 0 -11.770511 -3.407943 1.946978 34 1 0 -11.331883 -3.220128 0.216696 35 1 0 -10.661600 -2.094054 1.420720 36 6 0 -11.548470 2.933596 0.947028 37 1 0 -11.586394 3.511162 1.882599 38 1 0 -10.542320 2.515413 0.807703 39 1 0 -11.768424 3.603402 0.102543 40 6 0 -14.361734 2.433250 1.313733 41 1 0 -14.269894 3.091804 2.190355 42 1 0 -14.644796 3.038054 0.439454 43 1 0 -15.160858 1.700522 1.493999 44 6 0 -10.908134 -0.014316 -0.545428 45 6 0 -9.642521 -0.039483 -0.411027 46 6 0 -13.210219 -0.687698 2.507637 47 1 0 -12.922325 -1.349113 3.339771 48 1 0 -14.289884 -0.491199 2.612058 49 6 0 -12.420021 0.622345 2.521060 50 1 0 -12.654067 1.230575 3.409044 51 1 0 -11.335129 0.428794 2.529299 52 25 0 12.736383 0.048845 0.784309 53 25 0 -12.736387 0.048869 -0.784392 54 6 0 7.071313 -0.085257 0.231790 55 6 0 -12.637016 -1.307226 -2.024739 56 6 0 -12.522453 1.439309 -1.970357 57 8 0 -12.368125 2.320632 -2.679941 58 8 0 -12.552974 -2.172855 -2.765058 59 6 0 12.636963 -1.307300 2.024598 60 6 0 12.522472 1.439246 1.970323 61 6 0 14.597571 0.135690 0.903193 62 6 0 -14.597574 0.135756 -0.903261 63 8 0 15.737911 0.188906 0.948545 64 8 0 12.552878 -2.172941 2.764897 65 8 0 12.368099 2.320529 2.679948 66 8 0 -15.737911 0.189026 -0.948612 67 6 0 -8.340117 -0.064033 -0.313774 68 6 0 5.775544 -0.101867 0.169124 69 6 0 4.501194 -0.115390 0.118767 70 6 0 -7.071340 -0.085196 -0.231568 71 6 0 3.207965 -0.125298 0.078241 72 6 0 -5.775574 -0.101764 -0.168835 73 6 0 -1.930905 -0.131755 -0.044223 74 6 0 -4.501226 -0.115253 -0.118419 75 6 0 -3.207998 -0.125147 -0.077851 76 6 0 -0.638987 -0.135042 -0.014024 77 6 0 9.642507 -0.039463 0.411044 78 6 0 8.340094 -0.064048 0.313917 79 6 0 0.638954 -0.135078 0.014414 80 6 0 1.930871 -0.131844 0.044610 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5506.835467 Sum of electronic and thermal Energies= -5506.776116 Sum of electronic and thermal Enthalpies= -5506.775171 Sum of electronic and thermal Free Energies= -5506.938457 MnC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 13.619598 -1.567805 -0.877233 2 15 0 13.401130 1.570511 -0.995058 3 6 0 15.057079 -2.694637 -0.759397 4 1 0 14.959985 -3.312096 0.146212 5 1 0 15.108387 -3.355703 -1.637589 6 1 0 15.988538 -2.115594 -0.686586 7 6 0 12.202237 -2.701127 -1.114527 8 1 0 12.420442 -3.428787 -1.910210 9 1 0 12.006173 -3.237790 -0.174602 10 1 0 11.303775 -2.125444 -1.374237 11 6 0 12.178162 2.928122 -0.971082 12 1 0 12.215608 3.501347 -1.909350 13 1 0 11.170771 2.513674 -0.828977 14 1 0 12.401036 3.601321 -0.130046 15 6 0 14.985818 2.418240 -1.356543 16 1 0 14.887403 3.065307 -2.240968 17 1 0 15.276356 3.033994 -0.492437 18 1 0 15.783058 1.682694 -1.533408 19 6 0 11.545207 -0.009741 0.541662 20 6 0 13.828497 -0.705988 -2.510525 21 1 0 13.533347 -1.379080 -3.330627 22 1 0 14.905734 -0.505608 -2.630900 23 6 0 13.031506 0.599557 -2.528184 24 1 0 13.252044 1.200941 -3.424222 25 1 0 11.947725 0.400313 -2.520489 26 15 0 -13.619596 -1.567786 0.877269 27 15 0 -13.401131 1.570543 0.995036 28 6 0 -15.056988 -2.694722 0.759351 29 1 0 -14.959785 -3.312193 -0.146237 30 1 0 -15.108316 -3.355773 1.637553 31 1 0 -15.988482 -2.115745 0.686461 32 6 0 -12.202173 -2.700998 1.114723 33 1 0 -12.420400 -3.428654 1.910403 34 1 0 -12.005976 -3.237669 0.174830 35 1 0 -11.303779 -2.125242 1.374507 36 6 0 -12.178072 2.928073 0.971109 37 1 0 -12.215514 3.501297 1.909378 38 1 0 -11.170703 2.513561 0.829038 39 1 0 -12.400876 3.601288 0.130068 40 6 0 -14.985786 2.418389 1.356392 41 1 0 -14.887379 3.065499 2.240786 42 1 0 -15.276242 3.034111 0.492237 43 1 0 -15.783078 1.682898 1.533258 44 6 0 -11.545197 -0.009758 -0.541672 45 6 0 -10.280305 -0.037909 -0.405286 46 6 0 -13.828676 -0.705926 2.510511 47 1 0 -13.533624 -1.378993 3.330669 48 1 0 -14.905925 -0.505531 2.630759 49 6 0 -13.031671 0.599610 2.528217 50 1 0 -13.252287 1.201018 3.424220 51 1 0 -11.947893 0.400349 2.520637 52 25 0 13.373338 0.060969 0.783079 53 25 0 -13.373330 0.060962 -0.783068 54 6 0 7.710013 -0.088171 0.228478 55 6 0 -13.277331 -1.269387 -2.049407 56 6 0 -13.151870 1.446153 -1.972034 57 8 0 -12.993105 2.323130 -2.686432 58 8 0 -13.195906 -2.118592 -2.809199 59 6 0 13.277328 -1.269373 2.049424 60 6 0 13.151868 1.446174 1.972028 61 6 0 15.231604 0.159038 0.891496 62 6 0 -15.231598 0.159017 -0.891469 63 8 0 16.372376 0.218970 0.928171 64 8 0 13.195888 -2.118568 2.809226 65 8 0 12.993067 2.323139 2.686433 66 8 0 -16.372372 0.218922 -0.928147 67 6 0 -8.978652 -0.064687 -0.309714 68 6 0 6.415507 -0.106776 0.168044 69 6 0 2.570312 -0.142697 0.050382 70 6 0 -5.140471 -0.122568 -0.119416 71 6 0 -3.849822 -0.134160 -0.081575 72 6 0 -2.570303 -0.142738 -0.050400 73 6 0 1.283344 -0.147576 0.024100 74 6 0 10.280313 -0.037863 0.405289 75 6 0 8.978659 -0.064614 0.309715 76 6 0 -6.415498 -0.106915 -0.168103 77 6 0 -7.710005 -0.088274 -0.228504 78 6 0 5.140480 -0.122422 0.119353 79 6 0 3.849830 -0.134058 0.081528 80 6 0 0.000005 -0.149398 -0.000042 81 6 0 -1.283336 -0.147548 -0.024102 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5544.899113 Sum of electronic and thermal Energies= -5544.838966 Sum of electronic and thermal Enthalpies= -5544.838022 Sum of electronic and thermal Free Energies= -5545.002936 MnC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 14.261546 -1.560814 -0.882509 2 15 0 14.045462 1.583779 -0.987445 3 6 0 15.696406 -2.691609 -0.771169 4 1 0 15.598120 -3.313363 0.131363 5 1 0 15.746132 -3.348432 -1.652619 6 1 0 16.629129 -2.114926 -0.695615 7 6 0 12.840623 -2.688287 -1.124531 8 1 0 13.059695 -3.416730 -1.919257 9 1 0 12.638399 -3.223596 -0.185198 10 1 0 11.944973 -2.109817 -1.387315 11 6 0 12.817771 2.936516 -0.956187 12 1 0 12.845941 3.508040 -1.895800 13 1 0 11.813558 2.518018 -0.804394 14 1 0 13.044954 3.611895 -0.118084 15 6 0 15.627497 2.437098 -1.346934 16 1 0 15.526377 3.089638 -2.227020 17 1 0 15.918434 3.047895 -0.479434 18 1 0 16.425698 1.704029 -1.529852 19 6 0 12.192562 -0.008369 0.548681 20 6 0 14.472278 -0.690216 -2.510733 21 1 0 14.177744 -1.358285 -3.335174 22 1 0 15.549876 -0.489983 -2.628392 23 6 0 13.676818 0.616647 -2.523555 24 1 0 13.898579 1.220495 -3.417655 25 1 0 12.592681 0.418808 -2.517850 26 15 0 -14.261625 -1.560748 0.882684 27 15 0 -14.045341 1.583836 0.987475 28 6 0 -15.696553 -2.691466 0.771430 29 1 0 -15.598329 -3.313266 -0.131076 30 1 0 -15.746294 -3.348247 1.652910 31 1 0 -16.629246 -2.114732 0.695877 32 6 0 -12.840761 -2.688292 1.124722 33 1 0 -13.059863 -3.416700 1.919472 34 1 0 -12.638573 -3.223640 0.185403 35 1 0 -11.945078 -2.109863 1.387482 36 6 0 -12.817564 2.936492 0.956128 37 1 0 -12.845648 3.508039 1.895730 38 1 0 -11.813385 2.517929 0.804292 39 1 0 -13.044750 3.611868 0.118023 40 6 0 -15.627312 2.437271 1.346961 41 1 0 -15.526131 3.089856 2.227008 42 1 0 -15.918237 3.048036 0.479435 43 1 0 -16.425551 1.704259 1.529942 44 6 0 -12.192579 -0.008503 -0.548630 45 6 0 -10.928059 -0.039000 -0.416317 46 6 0 -14.472266 -0.690066 2.510875 47 1 0 -14.177755 -1.358113 3.335342 48 1 0 -15.549848 -0.489760 2.628551 49 6 0 -13.676725 0.616749 2.523622 50 1 0 -13.898430 1.220650 3.417700 51 1 0 -12.592602 0.418841 2.517903 52 25 0 14.025240 0.064188 0.781700 53 25 0 -14.025260 0.064165 -0.781601 54 6 0 8.356818 -0.094381 0.238507 55 6 0 -13.935821 -1.283246 -2.030798 56 6 0 -13.807638 1.458178 -1.961225 57 8 0 -13.651002 2.342049 -2.667546 58 8 0 -13.858364 -2.144273 -2.777579 59 6 0 13.935684 -1.283164 2.030952 60 6 0 13.807676 1.458265 1.961257 61 6 0 15.884011 0.160684 0.890430 62 6 0 -15.884026 0.160768 -0.890289 63 8 0 17.024751 0.219880 0.928815 64 8 0 13.858178 -2.144168 2.777755 65 8 0 13.651086 2.342202 2.667507 66 8 0 -17.024761 0.220071 -0.928662 67 6 0 -9.624472 -0.068628 -0.320044 68 6 0 7.060020 -0.115447 0.176543 69 6 0 3.216147 -0.157349 0.058076 70 6 0 -5.786661 -0.133257 -0.127516 71 6 0 -4.492586 -0.147235 -0.089164 72 6 0 -3.216144 -0.157589 -0.058629 73 6 0 1.923752 -0.164233 0.032444 74 6 0 0.645920 -0.167704 0.010341 75 6 0 10.928037 -0.038830 0.416393 76 6 0 9.624455 -0.068475 0.320063 77 6 0 -7.060029 -0.115504 -0.176643 78 6 0 -8.356831 -0.094463 -0.238518 79 6 0 5.786657 -0.133143 0.127272 80 6 0 4.492586 -0.147048 0.088760 81 6 0 -0.645913 -0.167804 -0.011061 82 6 0 -1.923747 -0.164449 -0.033108 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5582.939092 Sum of electronic and thermal Energies= -5582.877870 Sum of electronic and thermal Enthalpies= -5582.876926 Sum of electronic and thermal Free Energies= -5583.044758 MnCC in triplet : MnC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.141560 -1.580738 -0.852404 2 15 0 3.963970 1.575374 -0.887497 3 6 0 5.533665 -2.735011 -0.581771 4 1 0 5.316929 -3.373875 0.287541 5 1 0 5.678866 -3.375172 -1.465043 6 1 0 6.461721 -2.179476 -0.385333 7 6 0 2.739391 -2.668089 -1.295298 8 1 0 3.036016 -3.368436 -2.090369 9 1 0 2.425476 -3.239540 -0.409523 10 1 0 1.891417 -2.058115 -1.634414 11 6 0 2.759458 2.946093 -0.965172 12 1 0 2.933437 3.559789 -1.861734 13 1 0 1.739645 2.538270 -0.987768 14 1 0 2.869204 3.579912 -0.072757 15 6 0 5.592208 2.405300 -1.009621 16 1 0 5.613999 3.079623 -1.878960 17 1 0 5.776941 2.994215 -0.098842 18 1 0 6.399026 1.665584 -1.110077 19 6 0 1.894887 -0.020894 0.381712 20 6 0 0.644102 -0.017738 0.129110 21 6 0 4.561912 -0.660662 -2.407733 22 1 0 4.368340 -1.301428 -3.282162 23 1 0 5.647167 -0.469876 -2.385641 24 6 0 3.778962 0.651154 -2.478638 25 1 0 4.111481 1.278644 -3.320576 26 1 0 2.701875 0.460991 -2.611307 27 15 0 -4.141565 -1.580756 0.852392 28 15 0 -3.964081 1.575361 0.887490 29 6 0 -5.533596 -2.735096 0.581662 30 1 0 -5.316762 -3.373957 -0.287626 31 1 0 -5.678835 -3.375255 1.464929 32 1 0 -6.461663 -2.179605 0.385148 33 6 0 -2.739377 -2.668037 1.295393 34 1 0 -3.036024 -3.368392 2.090449 35 1 0 -2.425373 -3.239478 0.409643 36 1 0 -1.891456 -2.058020 1.634562 37 6 0 -2.759599 2.946102 0.965263 38 1 0 -2.933653 3.559781 1.861821 39 1 0 -1.739780 2.538300 0.987923 40 1 0 -2.869297 3.579931 0.072849 41 6 0 -5.592342 2.405259 1.009484 42 1 0 -5.614212 3.079589 1.878817 43 1 0 -5.777017 2.994162 0.098687 44 1 0 -6.399153 1.665528 1.109887 45 6 0 -1.894866 -0.020836 -0.381597 46 6 0 -0.644086 -0.017683 -0.128969 47 6 0 -4.562074 -0.660693 2.407687 48 1 0 -4.368547 -1.301451 3.282131 49 1 0 -5.647334 -0.469946 2.385508 50 6 0 -3.779177 0.651152 2.478650 51 1 0 -4.111790 1.278635 3.320555 52 1 0 -2.702094 0.461030 2.611414 53 25 0 3.672086 0.003438 0.827775 54 25 0 -3.672041 0.003430 -0.827761 55 6 0 -3.392969 -1.387384 -2.022628 56 6 0 -3.318240 1.365469 -2.037634 57 8 0 -3.061823 2.216873 -2.750337 58 8 0 -3.181805 -2.262788 -2.721336 59 6 0 3.393112 -1.387373 2.022669 60 6 0 3.318302 1.365464 2.037667 61 6 0 5.540097 0.069440 1.186893 62 6 0 -5.540033 0.069372 -1.186992 63 8 0 6.660194 0.110691 1.378584 64 8 0 3.182072 -2.262778 2.721412 65 8 0 3.061935 2.216881 2.750373 66 8 0 -6.660115 0.110607 -1.378777 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4974.100446 Sum of electronic and thermal Energies= -4974.054179 Sum of electronic and thermal Enthalpies= -4974.053235 Sum of electronic and thermal Free Energies= -4974.183175 MnC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.786713 -1.580093 0.869625 2 15 0 -4.645681 1.577843 0.882872 3 6 0 -6.162779 -2.757176 0.612465 4 1 0 -5.935529 -3.403058 -0.248955 5 1 0 -6.301425 -3.388783 1.502919 6 1 0 -7.097297 -2.216108 0.406546 7 6 0 -3.372508 -2.646639 1.326557 8 1 0 -3.660619 -3.341152 2.129811 9 1 0 -3.050734 -3.224909 0.447961 10 1 0 -2.531807 -2.023102 1.659415 11 6 0 -3.447594 2.954955 0.950442 12 1 0 -3.616251 3.568916 1.847791 13 1 0 -2.425801 2.551314 0.964699 14 1 0 -3.566966 3.586858 0.057915 15 6 0 -6.277925 2.400997 1.008877 16 1 0 -6.302369 3.078989 1.875255 17 1 0 -6.467853 2.984218 0.095482 18 1 0 -7.080085 1.656655 1.112950 19 6 0 -2.565348 -0.015390 -0.369642 20 6 0 -1.291571 -0.023039 -0.177908 21 6 0 -5.219055 -0.654309 2.418508 22 1 0 -5.021111 -1.286797 3.297992 23 1 0 -6.306104 -0.474288 2.391959 24 6 0 -4.449689 0.665802 2.480602 25 1 0 -4.788060 1.295436 3.318577 26 1 0 -3.370722 0.487159 2.612474 27 15 0 4.839027 -1.575788 -0.867449 28 15 0 4.603830 1.587990 -0.891728 29 6 0 6.264496 -2.696106 -0.630123 30 1 0 6.082133 -3.342526 0.241425 31 1 0 6.406814 -3.330113 -1.518321 32 1 0 7.182431 -2.117783 -0.452048 33 6 0 3.446088 -2.687005 -1.274103 34 1 0 3.734680 -3.374771 -2.083045 35 1 0 3.170611 -3.271498 -0.384047 36 1 0 2.577185 -2.090346 -1.581491 37 6 0 3.389861 2.949938 -0.952703 38 1 0 3.534280 3.548907 -1.864311 39 1 0 2.372418 2.535763 -0.939058 40 1 0 3.521349 3.599390 -0.074742 41 6 0 6.228156 2.422893 -1.036796 42 1 0 6.240726 3.087554 -1.913830 43 1 0 6.416496 3.023088 -0.134141 44 1 0 7.037344 1.685285 -1.134843 45 6 0 2.539213 -0.036647 0.369814 46 6 0 1.280087 -0.023639 0.203600 47 6 0 5.202623 -0.641284 -2.428663 48 1 0 4.995666 -1.282209 -3.299999 49 1 0 6.285079 -0.433739 -2.435820 50 6 0 4.398451 0.658756 -2.477246 51 1 0 4.704531 1.293319 -3.323991 52 1 0 3.321952 0.453804 -2.586457 53 25 0 -4.351743 -0.004987 -0.822116 54 25 0 4.366472 0.005731 0.829372 55 6 0 -0.016833 -0.022532 0.018338 56 6 0 4.087960 -1.436755 1.967610 57 6 0 3.959798 1.404018 2.002492 58 8 0 3.670471 2.275193 2.674934 59 8 0 3.883756 -2.349379 2.617858 60 6 0 -4.055114 -1.407485 -1.996436 61 6 0 -4.012225 1.360098 -2.020467 62 6 0 -6.209558 0.038089 -1.182370 63 6 0 6.234586 0.095465 1.231925 64 8 0 -7.331327 0.066204 -1.374476 65 8 0 -3.836021 -2.293447 -2.680023 66 8 0 -3.771774 2.221867 -2.727818 67 8 0 7.348290 0.151888 1.447284 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5012.129669 Sum of electronic and thermal Energies= -5012.081706 Sum of electronic and thermal Enthalpies= -5012.080762 Sum of electronic and thermal Free Energies= -5012.215141 MnC6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.360226 1.585451 0.873555 2 15 0 5.194257 -1.569907 0.920483 3 6 0 6.750616 2.752829 0.652595 4 1 0 6.559222 3.387933 -0.225371 5 1 0 6.857998 3.395982 1.539064 6 1 0 7.689926 2.205302 0.490353 7 6 0 3.934316 2.662841 1.262274 8 1 0 4.198928 3.372679 2.060193 9 1 0 3.642310 3.223036 0.361912 10 1 0 3.080880 2.048951 1.580025 11 6 0 3.983646 -2.936731 0.961071 12 1 0 4.121109 -3.544436 1.867924 13 1 0 2.964267 -2.527765 0.939914 14 1 0 4.125804 -3.576567 0.077580 15 6 0 6.813462 -2.405489 1.109128 16 1 0 6.800580 -3.073967 1.983102 17 1 0 7.028459 -3.000901 0.209322 18 1 0 7.618936 -1.667978 1.233263 19 6 0 3.187199 0.016575 -0.452314 20 6 0 1.924454 0.015959 -0.259540 21 6 0 5.732431 0.677061 2.448420 22 1 0 5.506757 1.321831 3.312173 23 1 0 6.818655 0.490762 2.463741 24 6 0 4.953962 -0.638284 2.500748 25 1 0 5.262027 -1.260090 3.356107 26 1 0 3.872309 -0.452975 2.598999 27 15 0 -5.359893 1.585543 -0.873521 28 15 0 -5.194275 -1.569829 -0.920588 29 6 0 -6.750190 2.753064 -0.652731 30 1 0 -6.558876 3.388094 0.225306 31 1 0 -6.857347 3.396281 -1.539180 32 1 0 -7.689590 2.205632 -0.490683 33 6 0 -3.933795 2.662790 -1.261944 34 1 0 -4.198191 3.372705 -2.059866 35 1 0 -3.641871 3.222900 -0.361503 36 1 0 -3.080380 2.048815 -1.579589 37 6 0 -3.983818 -2.936794 -0.961044 38 1 0 -4.121208 -3.544442 -1.867946 39 1 0 -2.964395 -2.527947 -0.939706 40 1 0 -4.126189 -3.576654 -0.077604 41 6 0 -6.813547 -2.405208 -1.109552 42 1 0 -6.800600 -3.073633 -1.983565 43 1 0 -7.028762 -3.000651 -0.209818 44 1 0 -7.618914 -1.667596 -1.233772 45 6 0 -3.187262 0.016350 0.452616 46 6 0 -1.924500 0.015687 0.259954 47 6 0 -5.731935 0.677279 -2.448497 48 1 0 -5.506044 1.322071 -3.312177 49 1 0 -6.818176 0.491097 -2.464010 50 6 0 -4.953601 -0.638149 -2.500764 51 1 0 -5.261587 -1.259876 -3.356208 52 1 0 -3.871909 -0.452958 -2.598815 53 25 0 4.980359 -0.009007 -0.813311 54 25 0 -4.980482 -0.009046 0.813322 55 6 0 -0.630538 0.017306 0.083133 56 6 0 0.630489 0.017421 -0.082737 57 6 0 -4.761283 1.368598 2.033135 58 6 0 -4.692888 -1.378669 2.028372 59 8 0 -4.484072 -2.236914 2.748540 60 8 0 -4.593223 2.237388 2.751629 61 6 0 4.761127 1.368722 -2.033022 62 6 0 4.692422 -1.378533 -2.028388 63 6 0 6.856710 -0.069628 -1.082544 64 6 0 -6.856884 -0.069474 1.082252 65 8 0 7.985760 -0.106843 -1.221150 66 8 0 4.592984 2.237556 -2.751443 67 8 0 4.483343 -2.236714 -2.748557 68 8 0 -7.985957 -0.106517 1.220716 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5050.210150 Sum of electronic and thermal Energies= -5050.162143 Sum of electronic and thermal Enthalpies= -5050.161198 Sum of electronic and thermal Free Energies= -5050.295177 MnC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.008992 1.584119 -0.879525 2 15 0 -5.858707 -1.571703 -0.916131 3 6 0 -7.392806 2.761406 -0.668424 4 1 0 -7.199149 3.399159 0.207112 5 1 0 -7.495001 3.400963 -1.558101 6 1 0 -8.335032 2.219518 -0.504381 7 6 0 -4.578050 2.653982 -1.272715 8 1 0 -4.837743 3.361249 -2.074501 9 1 0 -4.283744 3.217067 -0.374860 10 1 0 -3.727077 2.034683 -1.586963 11 6 0 -4.647610 -2.938721 -0.950387 12 1 0 -4.775540 -3.544025 -1.860185 13 1 0 -3.629027 -2.528338 -0.918193 14 1 0 -4.797555 -3.580755 -0.069780 15 6 0 -7.477158 -2.408004 -1.114386 16 1 0 -7.462769 -3.076924 -1.987964 17 1 0 -7.695853 -3.002126 -0.214577 18 1 0 -8.281368 -1.669285 -1.240123 19 6 0 -3.852007 0.015595 0.446725 20 6 0 -2.579349 0.027615 0.276528 21 6 0 -6.381923 0.673030 -2.452858 22 1 0 -6.152698 1.314377 -3.318255 23 1 0 -7.468863 0.490673 -2.468322 24 6 0 -5.608933 -0.645724 -2.499205 25 1 0 -5.916642 -1.268302 -3.354110 26 1 0 -4.526265 -0.465046 -2.593508 27 15 0 6.058696 1.589965 0.871261 28 15 0 5.826293 -1.573155 0.933311 29 6 0 7.490142 2.711438 0.677945 30 1 0 7.341415 3.345400 -0.209011 31 1 0 7.594954 3.357831 1.562379 32 1 0 8.415657 2.133241 0.544544 33 6 0 4.648968 2.704459 1.204961 34 1 0 4.907437 3.409460 2.009202 35 1 0 4.403513 3.268932 0.293484 36 1 0 3.770127 2.112853 1.492967 37 6 0 4.608303 -2.932421 0.964417 38 1 0 4.710097 -3.514651 1.892416 39 1 0 3.593158 -2.518368 0.895165 40 1 0 4.778492 -3.597661 0.105122 41 6 0 7.441259 -2.409048 1.156482 42 1 0 7.415938 -3.064098 2.040383 43 1 0 7.665564 -3.018862 0.268638 44 1 0 8.247083 -1.671559 1.279531 45 6 0 3.823926 0.030821 -0.446229 46 6 0 2.568375 0.023810 -0.299777 47 6 0 6.362122 0.679680 2.459857 48 1 0 6.120767 1.332833 3.313094 49 1 0 7.443804 0.473958 2.511690 50 6 0 5.559195 -0.621712 2.496808 51 1 0 5.833824 -1.242810 3.364084 52 1 0 4.478774 -0.418306 2.562821 53 25 0 -5.653113 -0.003456 0.811740 54 25 0 5.667983 -0.017049 -0.817108 55 6 0 -1.295338 0.025268 0.116275 56 6 0 5.445572 1.404219 -1.991156 57 6 0 5.323857 -1.435226 -1.986817 58 8 0 5.075077 -2.318267 -2.659816 59 8 0 5.278617 2.305624 -2.667334 60 6 0 -5.419045 1.380865 2.017914 61 6 0 -5.379319 -1.377262 2.014488 62 6 0 -7.520473 -0.050180 1.078650 63 6 0 7.548815 -0.108798 -1.131728 64 8 0 -8.651331 -0.079816 1.214821 65 8 0 -5.241863 2.256600 2.726656 66 8 0 -5.184034 -2.245252 2.728349 67 8 0 8.672043 -0.165741 -1.294525 68 6 0 1.258542 0.031083 -0.146211 69 6 0 -0.006305 0.030155 -0.016913 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5088.243511 Sum of electronic and thermal Energies= -5088.193826 Sum of electronic and thermal Enthalpies= -5088.192882 Sum of electronic and thermal Free Energies= -5088.331252 MnC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.608635 1.586583 0.882786 2 15 0 6.441792 -1.567069 0.937513 3 6 0 8.003620 2.754463 0.694145 4 1 0 7.833102 3.387311 -0.189725 5 1 0 8.089992 3.399655 1.581408 6 1 0 8.946174 2.206211 0.554920 7 6 0 5.174100 2.665661 1.234164 8 1 0 5.420931 3.381168 2.032666 9 1 0 4.900882 3.218841 0.323608 10 1 0 4.313864 2.053982 1.537604 11 6 0 5.227581 -2.931323 0.953792 12 1 0 5.338620 -3.533890 1.867621 13 1 0 4.209902 -2.520912 0.901615 14 1 0 5.392266 -3.576412 0.078056 15 6 0 8.053644 -2.406373 1.169481 16 1 0 8.017817 -3.072654 2.044452 17 1 0 8.289332 -3.003872 0.276286 18 1 0 8.857197 -1.669928 1.310994 19 6 0 4.477168 0.017355 -0.488924 20 6 0 3.210417 0.020045 -0.323240 21 6 0 6.943542 0.685117 2.470492 22 1 0 6.697157 1.333096 3.326175 23 1 0 8.029185 0.499088 2.512156 24 6 0 6.165267 -0.630837 2.509741 25 1 0 6.454405 -1.249521 3.373939 26 1 0 5.081469 -0.446438 2.583268 27 15 0 -6.608657 1.586569 -0.882804 28 15 0 -6.441793 -1.567084 -0.937497 29 6 0 -8.003607 2.754482 -0.694114 30 1 0 -7.833032 3.387342 0.189737 31 1 0 -8.090009 3.399662 -1.581384 32 1 0 -8.946168 2.206254 -0.554835 33 6 0 -5.174115 2.665608 -1.234272 34 1 0 -5.420972 3.381111 -2.032770 35 1 0 -4.900833 3.218793 -0.323738 36 1 0 -4.313911 2.053904 -1.537751 37 6 0 -5.227536 -2.931297 -0.953814 38 1 0 -5.338594 -3.533876 -1.867633 39 1 0 -4.209870 -2.520850 -0.901684 40 1 0 -5.392164 -3.576382 -0.078065 41 6 0 -8.053627 -2.406447 -1.169382 42 1 0 -8.017814 -3.072739 -2.044345 43 1 0 -8.289256 -3.003940 -0.276169 44 1 0 -8.857212 -1.670031 -1.310872 45 6 0 -4.477154 0.017374 0.488896 46 6 0 -3.210405 0.020078 0.323202 47 6 0 -6.943655 0.685081 -2.470476 48 1 0 -6.697326 1.333049 -3.326183 49 1 0 -8.029300 0.499043 -2.512073 50 6 0 -6.165369 -0.630866 -2.509751 51 1 0 -6.454550 -1.249565 -3.373923 52 1 0 -5.081578 -0.446455 -2.583345 53 25 0 6.278665 -0.012870 -0.805550 54 25 0 -6.278646 -0.012863 0.805545 55 6 0 1.914117 0.023787 -0.184167 56 6 0 -6.095114 1.356722 2.036792 57 6 0 -6.022283 -1.384653 2.021149 58 8 0 -5.835393 -2.245942 2.744252 59 8 0 -5.951471 2.222100 2.765153 60 6 0 6.095151 1.356705 -2.036810 61 6 0 6.022327 -1.384669 -2.021150 62 6 0 8.155586 -0.075422 -1.021849 63 6 0 -8.155565 -0.075419 1.021869 64 8 0 9.288993 -0.113470 -1.128164 65 8 0 5.951443 2.222078 -2.765164 66 8 0 5.835418 -2.245963 -2.744241 67 8 0 -9.288967 -0.113440 1.128243 68 6 0 -1.914103 0.023828 0.184148 69 6 0 -0.646299 0.025878 0.060723 70 6 0 0.646315 0.025856 -0.060728 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5126.318096 Sum of electronic and thermal Energies= -5126.268220 Sum of electronic and thermal Enthalpies= -5126.267276 Sum of electronic and thermal Free Energies= -5126.406281 MnC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.278837 1.583397 -0.890124 2 15 0 -7.091795 -1.579493 -0.930470 3 6 0 -8.686347 2.739281 -0.721949 4 1 0 -8.529849 3.379315 0.159296 5 1 0 -8.771414 3.378065 -1.613949 6 1 0 -9.624538 2.182281 -0.587438 7 6 0 -5.847019 2.668740 -1.229609 8 1 0 -6.092409 3.381577 -2.030950 9 1 0 -5.583576 3.223687 -0.317354 10 1 0 -4.980892 2.061334 -1.523747 11 6 0 -5.869323 -2.935377 -0.932180 12 1 0 -5.951569 -3.524291 -1.857837 13 1 0 -4.857371 -2.517219 -0.844220 14 1 0 -6.053739 -3.594433 -0.071026 15 6 0 -8.699689 -2.423441 -1.174031 16 1 0 -8.656865 -3.091640 -2.047245 17 1 0 -8.940084 -3.019383 -0.281018 18 1 0 -9.503666 -1.688647 -1.322398 19 6 0 -5.123937 0.030658 0.498839 20 6 0 -3.862111 0.038903 0.350243 21 6 0 -7.590480 0.669363 -2.475371 22 1 0 -7.339695 1.313433 -3.332760 23 1 0 -8.674474 0.475901 -2.526851 24 6 0 -6.804179 -0.642617 -2.500765 25 1 0 -7.080574 -1.265209 -3.366377 26 1 0 -5.720656 -0.452962 -2.563059 27 15 0 7.277008 1.583315 0.890063 28 15 0 7.092191 -1.579308 0.930060 29 6 0 8.683213 2.740765 0.721539 30 1 0 8.525557 3.380820 -0.159484 31 1 0 8.768119 3.379412 1.613648 32 1 0 9.621875 2.184747 0.586305 33 6 0 5.844514 2.667449 1.230846 34 1 0 6.089773 3.380565 2.031973 35 1 0 5.579810 3.222088 0.318765 36 1 0 4.979130 2.059326 1.525747 37 6 0 5.869771 -2.935314 0.931915 38 1 0 5.952848 -3.525054 1.856969 39 1 0 4.857689 -2.517205 0.845197 40 1 0 6.053444 -3.593579 0.069992 41 6 0 8.700008 -2.423541 1.173161 42 1 0 8.657240 -3.092116 2.046087 43 1 0 8.940289 -3.019074 0.279848 44 1 0 9.504033 -1.688840 1.321709 45 6 0 5.125174 0.030200 -0.499213 46 6 0 3.862637 0.038580 -0.349536 47 6 0 7.590388 0.669487 2.475129 48 1 0 7.339752 1.313303 3.332750 49 1 0 8.674548 0.476755 2.525794 50 6 0 6.805028 -0.643054 2.500865 51 1 0 7.082375 -1.265598 3.366204 52 1 0 5.721417 -0.454091 2.563944 53 25 0 -6.958160 -0.012393 0.806608 54 25 0 6.957707 -0.012163 -0.806464 55 6 0 -2.557982 0.046855 0.219854 56 6 0 6.774474 1.400846 -1.992868 57 6 0 6.682712 -1.413229 -1.988659 58 8 0 6.483437 -2.295340 -2.682287 59 8 0 6.630675 2.296507 -2.683167 60 6 0 -6.773978 1.402302 1.991534 61 6 0 -6.680725 -1.414960 1.987570 62 6 0 -8.835265 -0.085135 1.052587 63 6 0 8.834286 -0.083839 -1.049749 64 8 0 -9.966042 -0.130709 1.176944 65 8 0 -6.629633 2.299051 2.680191 66 8 0 -6.479708 -2.297742 2.679685 67 8 0 9.965382 -0.128714 -1.172583 68 6 0 2.559627 0.046500 -0.219165 69 6 0 -1.287014 0.051315 0.106049 70 6 0 0.000853 0.052607 0.000522 71 6 0 1.287592 0.051242 -0.105105 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5164.354764 Sum of electronic and thermal Energies= -5164.303230 Sum of electronic and thermal Enthalpies= -5164.302286 Sum of electronic and thermal Free Energies= -5164.445473 MnC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.873116 1.587674 -0.883432 2 15 0 -7.696447 -1.563411 -0.953359 3 6 0 -9.278619 2.746750 -0.717865 4 1 0 -9.129537 3.375572 0.172725 5 1 0 -9.351521 3.396201 -1.603208 6 1 0 -10.220015 2.191659 -0.599635 7 6 0 -6.439079 2.678483 -1.199737 8 1 0 -6.674812 3.398499 -1.997489 9 1 0 -6.187221 3.225999 -0.279632 10 1 0 -5.568861 2.074849 -1.490570 11 6 0 -6.480465 -2.926380 -0.953953 12 1 0 -6.569350 -3.521485 -1.875038 13 1 0 -5.464786 -2.515435 -0.874368 14 1 0 -6.664349 -3.578705 -0.087439 15 6 0 -9.301869 -2.404188 -1.223253 16 1 0 -9.247523 -3.066393 -2.100321 17 1 0 -9.555052 -3.005464 -0.337432 18 1 0 -10.103049 -1.667685 -1.377228 19 6 0 -5.765056 0.019196 0.510592 20 6 0 -4.497050 0.026890 0.359310 21 6 0 -8.171419 0.695590 -2.484325 22 1 0 -7.908409 1.349395 -3.330588 23 1 0 -9.255478 0.507048 -2.550156 24 6 0 -7.389938 -0.618768 -2.515350 25 1 0 -7.660207 -1.233016 -3.388775 26 1 0 -6.305163 -0.432165 -2.565482 27 15 0 7.873168 1.587647 0.883462 28 15 0 7.696408 -1.563432 0.953342 29 6 0 9.278714 2.746674 0.717912 30 1 0 9.129656 3.375513 -0.172669 31 1 0 9.351639 3.396110 1.603264 32 1 0 10.220090 2.191550 0.599676 33 6 0 6.439172 2.678507 1.199778 34 1 0 6.674931 3.398503 1.997540 35 1 0 6.187339 3.226046 0.279680 36 1 0 5.568929 2.074904 1.490600 37 6 0 6.480397 -2.926375 0.953917 38 1 0 6.569268 -3.521494 1.874994 39 1 0 5.464727 -2.515408 0.874336 40 1 0 6.664269 -3.578693 0.087395 41 6 0 9.301812 -2.404248 1.223222 42 1 0 9.247453 -3.066465 2.100281 43 1 0 9.554980 -3.005517 0.337392 44 1 0 10.103009 -1.667766 1.377206 45 6 0 5.765054 0.019249 -0.510567 46 6 0 4.497047 0.026935 -0.359287 47 6 0 8.171438 0.695530 2.484344 48 1 0 7.908442 1.349331 3.330615 49 1 0 9.255492 0.506959 2.550178 50 6 0 7.389922 -0.618806 2.515348 51 1 0 7.660174 -1.233075 3.388763 52 1 0 6.305152 -0.432175 2.565481 53 25 0 -7.573154 -0.019484 0.799931 54 25 0 7.573147 -0.019475 -0.799923 55 6 0 -3.199434 0.034604 0.239483 56 6 0 7.415999 1.340909 -2.041641 57 6 0 7.332443 -1.395164 -2.010760 58 8 0 7.156659 -2.260223 -2.732771 59 8 0 7.290270 2.202266 -2.778645 60 6 0 -7.415989 1.340872 2.041677 61 6 0 -7.332491 -1.395199 2.010746 62 6 0 -9.448107 -0.089573 0.980281 63 6 0 9.448098 -0.089611 -0.980290 64 8 0 -10.584046 -0.132089 1.063931 65 8 0 -7.290172 2.202248 2.778643 66 8 0 -7.156770 -2.260281 2.732745 67 8 0 10.584035 -0.132137 -1.063957 68 6 0 3.199429 0.034648 -0.239487 69 6 0 -1.929280 0.040146 0.136575 70 6 0 -0.636522 0.042495 0.043525 71 6 0 1.929272 0.040194 -0.136615 72 6 0 0.636512 0.042524 -0.043590 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5202.424661 Sum of electronic and thermal Energies= -5202.372882 Sum of electronic and thermal Enthalpies= -5202.371938 Sum of electronic and thermal Free Energies= -5202.516275 MnC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.538283 -1.588630 0.877407 2 15 0 -8.334292 1.569693 0.958867 3 6 0 -9.965879 -2.723419 0.732801 4 1 0 -9.842037 -3.352799 -0.161246 5 1 0 -10.035750 -3.373602 1.617846 6 1 0 -10.899361 -2.151863 0.630773 7 6 0 -7.114762 -2.701118 1.160378 8 1 0 -7.348598 -3.423114 1.956881 9 1 0 -6.886328 -3.244903 0.232068 10 1 0 -6.230826 -2.112310 1.438974 11 6 0 -7.113603 2.927389 0.946669 12 1 0 -7.169453 3.502691 1.882774 13 1 0 -6.104068 2.512358 0.823203 14 1 0 -7.323284 3.598564 0.100762 15 6 0 -9.934774 2.409674 1.259581 16 1 0 -9.866952 3.067906 2.138715 17 1 0 -10.201865 3.014902 0.380536 18 1 0 -10.733236 1.672076 1.422763 19 6 0 -6.412075 -0.030695 -0.522185 20 6 0 -5.149317 -0.047844 -0.384680 21 6 0 -8.795025 -0.697488 2.486261 22 1 0 -8.520433 -1.355626 3.325470 23 1 0 -9.876029 -0.500395 2.574377 24 6 0 -8.003463 0.611470 2.507607 25 1 0 -8.252018 1.222183 3.389966 26 1 0 -6.919156 0.417799 2.534116 27 15 0 8.538276 -1.588637 -0.877323 28 15 0 8.334491 1.569679 -0.958788 29 6 0 9.965759 -2.723540 -0.732499 30 1 0 9.841733 -3.352903 0.161534 31 1 0 10.035712 -3.373734 -1.617531 32 1 0 10.899270 -2.152056 -0.630333 33 6 0 7.114728 -2.701030 -1.160547 34 1 0 7.348646 -3.423036 -1.957016 35 1 0 6.886106 -3.244807 -0.232278 36 1 0 6.230874 -2.112166 -1.439287 37 6 0 7.113845 2.927418 -0.946760 38 1 0 7.169883 3.502766 -1.882826 39 1 0 6.104271 2.512421 -0.823497 40 1 0 7.323396 3.598542 -0.100781 41 6 0 9.935038 2.409631 -1.259248 42 1 0 9.867366 3.067865 -2.138391 43 1 0 10.202002 3.014849 -0.380158 44 1 0 10.733510 1.672018 -1.422302 45 6 0 6.412047 -0.030609 0.522013 46 6 0 5.149274 -0.047728 0.384331 47 6 0 8.795357 -0.697507 -2.486131 48 1 0 8.520873 -1.355620 -3.325395 49 1 0 9.876390 -0.500482 -2.574051 50 6 0 8.003885 0.611504 -2.507608 51 1 0 8.252646 1.222211 -3.389913 52 1 0 6.919571 0.417900 -2.534332 53 25 0 -8.246648 0.028114 -0.800960 54 25 0 8.246522 0.028098 0.800997 55 6 0 -3.843630 -0.063857 -0.267711 56 6 0 8.098262 -1.362696 2.015529 57 6 0 7.984941 1.438605 1.971694 58 8 0 7.794604 2.326984 2.660373 59 8 0 7.977154 -2.246072 2.726234 60 6 0 -8.098579 -1.362751 -2.015468 61 6 0 -7.985076 1.438673 -1.971641 62 6 0 -10.123371 0.116579 -0.998862 63 6 0 10.123194 0.116448 0.999062 64 8 0 -11.257387 0.171486 -1.093552 65 8 0 -7.977508 -2.246175 -2.726114 66 8 0 -7.794701 2.327070 -2.660280 67 8 0 11.257208 0.171261 1.093890 68 6 0 3.843642 -0.063721 0.267262 69 6 0 -2.574587 -0.075030 -0.168446 70 6 0 -1.281574 -0.081674 -0.081190 71 6 0 2.574560 -0.074884 0.167905 72 6 0 -0.000013 -0.083727 -0.000270 73 6 0 1.281605 -0.081564 0.080618 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5240.463582 Sum of electronic and thermal Energies= -5240.410139 Sum of electronic and thermal Enthalpies= -5240.409194 Sum of electronic and thermal Free Energies= -5240.557892 MnC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.146212 -1.588920 0.876256 2 15 0 -8.950507 1.558208 0.973082 3 6 0 -10.569149 -2.729678 0.730497 4 1 0 -10.446310 -3.351677 -0.168851 5 1 0 -10.631918 -3.386466 1.611179 6 1 0 -11.505559 -2.161755 0.636256 7 6 0 -7.720325 -2.701778 1.150733 8 1 0 -7.948081 -3.427112 1.945931 9 1 0 -7.496150 -3.242403 0.219444 10 1 0 -6.835807 -2.112826 1.428145 11 6 0 -7.734046 2.920936 0.962742 12 1 0 -7.800518 3.504718 1.892900 13 1 0 -6.720856 2.510630 0.853703 14 1 0 -7.937800 3.583792 0.108751 15 6 0 -10.549139 2.397707 1.285580 16 1 0 -10.475768 3.052355 2.166893 17 1 0 -10.821276 3.006055 0.410291 18 1 0 -11.346875 1.659780 1.450103 19 6 0 -7.051521 -0.021102 -0.526229 20 6 0 -5.783399 -0.036442 -0.383860 21 6 0 -9.400636 -0.711840 2.493687 22 1 0 -9.120901 -1.375638 3.326694 23 1 0 -10.481794 -0.518321 2.587203 24 6 0 -8.612372 0.598675 2.519556 25 1 0 -8.859418 1.205565 3.404922 26 1 0 -7.527549 0.406881 2.541824 27 15 0 9.145860 -1.589059 -0.876122 28 15 0 8.950802 1.558105 -0.973156 29 6 0 10.568569 -2.730096 -0.730325 30 1 0 10.445624 -3.352013 0.169066 31 1 0 10.631181 -3.386952 -1.610967 32 1 0 11.505097 -2.162358 -0.636144 33 6 0 7.719740 -2.701647 -1.150486 34 1 0 7.947328 -3.427078 -1.945644 35 1 0 7.495483 -3.242167 -0.219157 36 1 0 6.835333 -2.112535 -1.427912 37 6 0 7.734625 2.921086 -0.962878 38 1 0 7.801196 3.504794 -1.893075 39 1 0 6.721353 2.510997 -0.853789 40 1 0 7.938536 3.583955 -0.108934 41 6 0 10.549602 2.397250 -1.285746 42 1 0 10.476347 3.051855 -2.167101 43 1 0 10.821886 3.005597 -0.410504 44 1 0 11.347180 1.659144 -1.450239 45 6 0 7.051523 -0.020721 0.526305 46 6 0 5.783400 -0.035951 0.383927 47 6 0 9.400420 -0.712142 -2.493620 48 1 0 9.120521 -1.375938 -3.326574 49 1 0 10.481616 -0.518857 -2.587183 50 6 0 8.612432 0.598539 -2.519559 51 1 0 8.859587 1.205317 -3.404972 52 1 0 7.527568 0.406973 -2.541793 53 25 0 -8.865624 0.031365 -0.795165 54 25 0 8.865643 0.031398 0.795195 55 6 0 -4.484650 -0.050461 -0.274565 56 6 0 8.733259 -1.315952 2.050996 57 6 0 8.631802 1.414911 1.995325 58 8 0 8.461155 2.285909 2.712017 59 8 0 8.624123 -2.170962 2.798558 60 6 0 -8.733480 -1.316101 -2.050866 61 6 0 -8.631478 1.414747 -1.995389 62 6 0 -10.737740 0.115233 -0.946835 63 6 0 10.737779 0.114899 0.946818 64 8 0 -11.875241 0.166284 -1.011926 65 8 0 -8.624522 -2.171171 -2.798386 66 8 0 -8.460626 2.285660 -2.712135 67 8 0 11.875293 0.165716 1.011872 68 6 0 4.484659 -0.049988 0.274541 69 6 0 -3.213899 -0.061332 -0.182272 70 6 0 -1.920907 -0.067863 -0.103724 71 6 0 3.213917 -0.060900 0.182128 72 6 0 -0.645956 -0.071292 -0.034375 73 6 0 1.920933 -0.067524 0.103468 74 6 0 0.645985 -0.071151 0.034070 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5278.530195 Sum of electronic and thermal Energies= -5278.476524 Sum of electronic and thermal Enthalpies= -5278.475580 Sum of electronic and thermal Free Energies= -5278.624876 MnC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.800419 -1.588863 -0.868832 2 15 0 9.589288 1.564255 -0.977658 3 6 0 11.236124 -2.715714 -0.738648 4 1 0 11.129895 -3.337601 0.162889 5 1 0 11.295369 -3.373281 -1.618983 6 1 0 12.167847 -2.138294 -0.655791 7 6 0 8.380277 -2.714113 -1.118838 8 1 0 8.606246 -3.443262 -1.911026 9 1 0 8.170035 -3.248952 -0.181061 10 1 0 7.487876 -2.134567 -1.389877 11 6 0 8.368289 2.922082 -0.958150 12 1 0 8.408737 3.490354 -1.899313 13 1 0 7.360862 2.508184 -0.815224 14 1 0 8.590974 3.599513 -0.120572 15 6 0 11.182560 2.404182 -1.315853 16 1 0 11.097047 3.056019 -2.198159 17 1 0 11.466382 3.015341 -0.446227 18 1 0 11.978119 1.665761 -1.488922 19 6 0 7.701010 -0.026790 0.539484 20 6 0 6.436022 -0.050336 0.406613 21 6 0 10.026340 -0.714808 -2.492301 22 1 0 9.737950 -1.382091 -3.319539 23 1 0 11.105228 -0.516739 -2.601421 24 6 0 9.232636 0.592893 -2.512710 25 1 0 9.464299 1.195412 -3.405216 26 1 0 8.148270 0.397389 -2.517345 27 15 0 -9.805948 -1.589692 0.871137 28 15 0 -9.588998 1.565529 0.979803 29 6 0 -11.246466 -2.710798 0.746014 30 1 0 -11.145988 -3.333562 -0.155580 31 1 0 -11.304686 -3.367905 1.626770 32 1 0 -12.176574 -2.130199 0.666929 33 6 0 -8.387669 -2.718640 1.112571 34 1 0 -8.611989 -3.447173 1.905807 35 1 0 -8.183924 -3.254009 0.173700 36 1 0 -7.492500 -2.141275 1.378791 37 6 0 -8.370005 2.924666 0.956747 38 1 0 -8.405861 3.489478 1.900173 39 1 0 -7.363150 2.511877 0.806825 40 1 0 -8.598220 3.604938 0.123002 41 6 0 -11.183539 2.401066 1.322550 42 1 0 -11.097530 3.052545 2.205096 43 1 0 -11.471038 3.012370 0.454238 44 1 0 -11.976885 1.660642 1.497400 45 6 0 -7.696654 -0.027066 -0.538305 46 6 0 -6.435113 -0.050083 -0.411428 47 6 0 -10.021616 -0.714360 2.495063 48 1 0 -9.729710 -1.382169 3.320673 49 1 0 -11.099596 -0.514811 2.610300 50 6 0 -9.225741 0.592076 2.511719 51 1 0 -9.452264 1.194592 3.405568 52 1 0 -8.141658 0.395328 2.510427 53 25 0 9.533010 0.041248 0.795809 54 25 0 -9.536391 0.041747 -0.795572 55 6 0 5.132460 -0.071944 0.297558 56 6 0 -9.410065 -1.335695 -2.026692 57 6 0 -9.284182 1.461024 -1.956955 58 8 0 -9.099639 2.354784 -2.640446 59 8 0 -9.302799 -2.211611 -2.748992 60 6 0 9.413079 -1.327228 2.033330 61 6 0 9.288053 1.452740 1.962527 62 6 0 11.405967 0.137353 0.953519 63 6 0 -11.413471 0.139746 -0.963236 64 8 0 12.542604 0.196689 1.023234 65 8 0 9.311120 -2.198090 2.763168 66 8 0 9.109204 2.343160 2.652721 67 8 0 -12.548966 0.200328 -1.038872 68 6 0 -5.125607 -0.071997 -0.303341 69 6 0 3.861798 -0.088537 0.205177 70 6 0 2.569594 -0.099962 0.127362 71 6 0 -3.860738 -0.088419 -0.213312 72 6 0 1.287817 -0.106775 0.058796 73 6 0 -2.561050 -0.100049 -0.136162 74 6 0 0.004580 -0.109239 -0.004924 75 6 0 -1.286798 -0.106816 -0.068761 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5316.570872 Sum of electronic and thermal Energies= -5316.515512 Sum of electronic and thermal Enthalpies= -5316.514568 Sum of electronic and thermal Free Energies= -5316.668272 MnC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 10.422361 -1.586711 -0.872825 2 15 0 10.214881 1.557129 -0.986311 3 6 0 11.855166 -2.717290 -0.741832 4 1 0 11.748475 -3.335983 0.161854 5 1 0 11.911097 -3.377564 -1.620365 6 1 0 12.788597 -2.142327 -0.661853 7 6 0 9.001468 -2.712463 -1.120507 8 1 0 9.223225 -3.441011 -1.914427 9 1 0 8.795154 -3.248732 -0.182582 10 1 0 8.108255 -2.132232 -1.388193 11 6 0 8.998156 2.919756 -0.968511 12 1 0 9.049743 3.496470 -1.903993 13 1 0 7.987016 2.509900 -0.840372 14 1 0 9.214689 3.589018 -0.122701 15 6 0 11.808140 2.396001 -1.328024 16 1 0 11.721880 3.045245 -2.212150 17 1 0 12.092733 3.009462 -0.460294 18 1 0 12.603695 1.657238 -1.499191 19 6 0 8.337348 -0.019444 0.536287 20 6 0 7.069652 -0.039954 0.399880 21 6 0 10.648086 -0.719734 -2.500374 22 1 0 10.357606 -1.389877 -3.324555 23 1 0 11.726996 -0.523197 -2.611708 24 6 0 9.855453 0.588232 -2.522338 25 1 0 10.086624 1.190320 -3.415219 26 1 0 8.770986 0.393064 -2.525538 27 15 0 -10.422244 -1.586774 0.872716 28 15 0 -10.215056 1.557088 0.986317 29 6 0 -11.854992 -2.717421 0.741689 30 1 0 -11.748287 -3.336060 -0.162033 31 1 0 -11.910870 -3.377745 1.620187 32 1 0 -12.788455 -2.142504 0.661760 33 6 0 -9.001295 -2.712467 1.120345 34 1 0 -9.223010 -3.441051 1.914242 35 1 0 -8.794967 -3.248697 0.182401 36 1 0 -8.108106 -2.132203 1.388040 37 6 0 -8.998504 2.919869 0.968561 38 1 0 -9.050158 3.496550 1.904059 39 1 0 -7.987313 2.510144 0.840403 40 1 0 -9.215126 3.589128 0.122770 41 6 0 -11.808425 2.395745 1.328041 42 1 0 -11.722257 3.044984 2.212180 43 1 0 -12.093094 3.009182 0.460319 44 1 0 -12.603882 1.656872 1.499189 45 6 0 -8.337328 -0.019259 -0.536238 46 6 0 -7.069638 -0.039709 -0.399767 47 6 0 -10.648013 -0.719874 2.500303 48 1 0 -10.357445 -1.390019 3.324452 49 1 0 -11.726940 -0.523451 2.611675 50 6 0 -9.855518 0.588177 2.522309 51 1 0 -10.086755 1.190205 3.415214 52 1 0 -8.771030 0.393126 2.525500 53 25 0 10.156933 0.041735 0.790980 54 25 0 -10.156904 0.041756 -0.791018 55 6 0 5.769740 -0.058673 0.297150 56 6 0 -10.040534 -1.296992 -2.055035 57 6 0 -9.927530 1.429917 -1.983952 58 8 0 -9.760337 2.304900 -2.697174 59 8 0 -9.942269 -2.148130 -2.809061 60 6 0 10.040750 -1.297070 2.054951 61 6 0 9.927482 1.429836 1.983967 62 6 0 12.026072 0.133632 0.922746 63 6 0 -12.026048 0.133481 -0.922849 64 8 0 13.164641 0.189788 0.974894 65 8 0 9.942558 -2.148234 2.808960 66 8 0 9.760188 2.304773 2.697223 67 8 0 -13.164620 0.189492 -0.975088 68 6 0 -5.769731 -0.058449 -0.296982 69 6 0 4.499156 -0.074256 0.210999 70 6 0 3.205646 -0.085141 0.140602 71 6 0 -4.499150 -0.074116 -0.210807 72 6 0 1.930127 -0.092544 0.080958 73 6 0 -3.205642 -0.085078 -0.140378 74 6 0 0.638466 -0.095905 0.026037 75 6 0 -1.930127 -0.092490 -0.080662 76 6 0 -0.638468 -0.095853 -0.025668 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5354.634918 Sum of electronic and thermal Energies= -5354.579382 Sum of electronic and thermal Enthalpies= -5354.578438 Sum of electronic and thermal Free Energies= -5354.732269 MnC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 11.072060 -1.584873 -0.864123 2 15 0 10.856421 1.562593 -0.987995 3 6 0 12.510079 -2.710042 -0.740775 4 1 0 12.411431 -3.327124 0.164921 5 1 0 12.563650 -3.372020 -1.618153 6 1 0 13.441386 -2.130750 -0.667168 7 6 0 9.653364 -2.715867 -1.099217 8 1 0 9.874853 -3.448806 -1.889133 9 1 0 9.451464 -3.245951 -0.156885 10 1 0 8.757075 -2.140539 -1.366622 11 6 0 9.633262 2.919071 -0.966813 12 1 0 9.666897 3.485006 -1.909639 13 1 0 8.627143 2.504562 -0.816543 14 1 0 9.859778 3.598847 -0.132132 15 6 0 12.443761 2.406078 -1.346112 16 1 0 12.348352 3.053411 -2.230695 17 1 0 12.734175 3.021745 -0.481871 18 1 0 13.239617 1.668800 -1.522431 19 6 0 8.990869 -0.021576 0.548988 20 6 0 7.723336 -0.049065 0.415893 21 6 0 11.284197 -0.721645 -2.495789 22 1 0 10.990176 -1.394223 -3.316727 23 1 0 12.361937 -0.522668 -2.614059 24 6 0 10.488912 0.585098 -2.517033 25 1 0 10.712351 1.183430 -3.414423 26 1 0 9.404749 0.387886 -2.511679 27 15 0 -11.082784 -1.587360 0.871789 28 15 0 -10.858709 1.566534 0.993376 29 6 0 -12.531266 -2.700111 0.762382 30 1 0 -12.446767 -3.319632 -0.143094 31 1 0 -12.580951 -3.360660 1.641102 32 1 0 -13.459168 -2.114119 0.698499 33 6 0 -9.667373 -2.725328 1.085612 34 1 0 -9.883910 -3.456524 1.878538 35 1 0 -9.481048 -3.256899 0.141000 36 1 0 -8.765206 -2.153952 1.340617 37 6 0 -9.643080 2.928381 0.961195 38 1 0 -9.665416 3.486218 1.909174 39 1 0 -8.638024 2.518348 0.792803 40 1 0 -9.885306 3.614159 0.135965 41 6 0 -12.450406 2.396287 1.363463 42 1 0 -12.353987 3.042933 2.248480 43 1 0 -12.751580 3.011692 0.502706 44 1 0 -13.239224 1.652609 1.544983 45 6 0 -8.981115 -0.020773 -0.545729 46 6 0 -7.722356 -0.046271 -0.428456 47 6 0 -11.269893 -0.720193 2.503738 48 1 0 -10.965228 -1.392956 3.320641 49 1 0 -12.345508 -0.519865 2.637900 50 6 0 -10.472090 0.585115 2.514450 51 1 0 -10.683588 1.183349 3.414811 52 1 0 -9.388451 0.387311 2.493924 53 25 0 10.819947 0.051291 0.791730 54 25 0 -10.828816 0.051904 -0.790295 55 6 0 6.423623 -0.073956 0.312106 56 6 0 -10.710167 -1.322227 -2.026541 57 6 0 -10.579758 1.478715 -1.945042 58 8 0 -10.396545 2.376584 -2.623324 59 8 0 -10.607399 -2.196607 -2.751333 60 6 0 10.717840 -1.298721 2.044535 61 6 0 10.587724 1.458796 1.959038 62 6 0 12.686774 0.150671 0.922072 63 6 0 -12.707217 0.153844 -0.944340 64 8 0 13.825431 0.211744 0.974504 65 8 0 10.628917 -2.159586 2.788950 66 8 0 10.418554 2.348598 2.653687 67 8 0 -13.843145 0.216883 -1.011155 68 6 0 -6.407033 -0.072045 -0.326489 69 6 0 5.148956 -0.094368 0.223337 70 6 0 3.861388 -0.109352 0.151780 71 6 0 -5.148090 -0.092266 -0.243567 72 6 0 2.574870 -0.120121 0.090416 73 6 0 -3.839563 -0.108061 -0.173204 74 6 0 0.000027 -0.128182 -0.012998 75 6 0 -2.574560 -0.119060 -0.115041 76 6 0 -1.271252 -0.126022 -0.061887 77 6 0 1.296026 -0.126445 0.037190 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5392.676382 Sum of electronic and thermal Energies= -5392.619366 Sum of electronic and thermal Enthalpies= -5392.618422 Sum of electronic and thermal Free Energies= -5392.775730 MnC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 11.702465 -1.581746 -0.871693 2 15 0 11.487375 1.559286 -0.994796 3 6 0 13.140860 -2.706625 -0.749735 4 1 0 13.043784 -3.323025 0.156599 5 1 0 13.192779 -3.369156 -1.626803 6 1 0 14.072331 -2.127405 -0.678211 7 6 0 10.284782 -2.715010 -1.104369 8 1 0 10.503328 -3.445523 -1.897350 9 1 0 10.088339 -3.248454 -0.162723 10 1 0 9.386823 -2.139731 -1.366701 11 6 0 10.269584 2.921120 -0.972940 12 1 0 10.311772 3.493514 -1.911527 13 1 0 9.260209 2.510695 -0.833307 14 1 0 10.493107 3.594361 -0.132126 15 6 0 13.076567 2.398995 -1.354241 16 1 0 12.982129 3.044887 -2.239970 17 1 0 13.368290 3.015607 -0.491134 18 1 0 13.871152 1.660111 -1.529281 19 6 0 9.622591 -0.015938 0.540883 20 6 0 8.355678 -0.040355 0.407979 21 6 0 11.911458 -0.721218 -2.505232 22 1 0 11.614985 -1.395197 -3.324125 23 1 0 12.988896 -0.522740 -2.626824 24 6 0 11.116110 0.585186 -2.524955 25 1 0 11.337944 1.184604 -3.421986 26 1 0 10.032050 0.387829 -2.517198 27 15 0 -11.702573 -1.581646 0.871866 28 15 0 -11.487153 1.559370 0.994805 29 6 0 -13.141134 -2.706336 0.750120 30 1 0 -13.044244 -3.322795 -0.156195 31 1 0 -13.193039 -3.368819 1.627225 32 1 0 -14.072540 -2.127000 0.678675 33 6 0 -10.285026 -2.715104 1.104430 34 1 0 -10.503592 -3.445551 1.897467 35 1 0 -10.088755 -3.248620 0.162789 36 1 0 -9.386958 -2.139941 1.366646 37 6 0 -10.269274 2.921122 0.972770 38 1 0 -10.311310 3.493533 1.911354 39 1 0 -9.259941 2.510632 0.833024 40 1 0 -10.492857 3.594365 0.131974 41 6 0 -13.076251 2.399189 1.354402 42 1 0 -12.981665 3.045139 2.240073 43 1 0 -13.368062 3.015757 0.491293 44 1 0 -13.870848 1.660353 1.529601 45 6 0 -9.622640 -0.016122 -0.540912 46 6 0 -8.355717 -0.040687 -0.408135 47 6 0 -11.911261 -0.721024 2.505393 48 1 0 -11.614754 -1.394995 3.324280 49 1 0 -12.988663 -0.522432 2.627111 50 6 0 -11.115776 0.585297 2.524954 51 1 0 -11.337413 1.184771 3.421996 52 1 0 -10.031739 0.387823 2.517034 53 25 0 11.447043 0.051113 0.787276 54 25 0 -11.447101 0.051115 -0.787199 55 6 0 7.054645 -0.063149 0.308782 56 6 0 -11.340574 -1.281986 -2.055734 57 6 0 -11.219483 1.441411 -1.975498 58 8 0 -11.054025 2.318594 -2.686979 59 8 0 -11.249330 -2.130649 -2.813951 60 6 0 11.340296 -1.281927 2.055856 61 6 0 11.219461 1.441474 1.975508 62 6 0 13.312958 0.148005 0.906991 63 6 0 -13.313016 0.148189 -0.906794 64 8 0 14.452299 0.207083 0.951255 65 8 0 11.248990 -2.130628 2.814024 66 8 0 11.054161 2.318753 2.686907 67 8 0 -14.452359 0.207324 -0.950924 68 6 0 -7.054674 -0.063618 -0.309094 69 6 0 5.784646 -0.082313 0.226063 70 6 0 4.490433 -0.096679 0.160465 71 6 0 -5.784670 -0.082776 -0.226439 72 6 0 3.215007 -0.107845 0.106899 73 6 0 -4.490456 -0.097069 -0.160851 74 6 0 -0.645518 -0.118816 -0.020267 75 6 0 -3.215029 -0.108144 -0.107282 76 6 0 -1.923207 -0.115276 -0.061044 77 6 0 1.923185 -0.115073 0.060653 78 6 0 0.645496 -0.118748 0.019879 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5430.739041 Sum of electronic and thermal Energies= -5430.681634 Sum of electronic and thermal Enthalpies= -5430.680690 Sum of electronic and thermal Free Energies= -5430.839246 MnC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.350858 -1.579304 -0.861834 2 15 0 12.129331 1.564291 -0.995502 3 6 0 13.793860 -2.699383 -0.747368 4 1 0 13.704688 -3.313594 0.161267 5 1 0 13.842752 -3.364080 -1.622958 6 1 0 14.723501 -2.116398 -0.682710 7 6 0 10.935448 -2.717860 -1.081809 8 1 0 11.153216 -3.452531 -1.871136 9 1 0 10.743995 -3.245484 -0.135904 10 1 0 10.034216 -2.147501 -1.343242 11 6 0 10.906870 2.921674 -0.970769 12 1 0 10.933993 3.484845 -1.915453 13 1 0 9.901590 2.508235 -0.812131 14 1 0 11.139419 3.603642 -0.139530 15 6 0 13.713117 2.407175 -1.371597 16 1 0 13.610186 3.050230 -2.258447 17 1 0 14.010623 3.026786 -0.512609 18 1 0 14.507693 1.669178 -1.550539 19 6 0 10.278210 -0.015622 0.554072 20 6 0 12.546380 -0.723400 -2.499775 21 1 0 12.245715 -1.399970 -3.314995 22 1 0 13.622667 -0.523259 -2.628660 23 6 0 11.749225 0.582236 -2.518868 24 1 0 11.963495 1.177663 -3.420407 25 1 0 10.665424 0.383458 -2.502408 26 15 0 -12.361905 -1.582130 0.873972 27 15 0 -12.134226 1.569871 1.001845 28 6 0 -13.812366 -2.693358 0.772777 29 1 0 -13.734805 -3.310912 -0.134662 30 1 0 -13.856793 -3.355780 1.650367 31 1 0 -14.739969 -2.106132 0.716326 32 6 0 -10.946744 -2.722776 1.075445 33 1 0 -11.158796 -3.455721 1.867956 34 1 0 -10.767519 -3.251991 0.128143 35 1 0 -10.042128 -2.153134 1.325511 36 6 0 -10.918129 2.931310 0.965407 37 1 0 -10.933673 3.486720 1.914935 38 1 0 -9.914545 2.521003 0.789143 39 1 0 -11.165383 3.619252 0.143475 40 6 0 -13.722521 2.400167 1.386038 41 1 0 -13.619617 3.044132 2.272273 42 1 0 -14.029242 3.018219 0.529130 43 1 0 -14.510603 1.656439 1.570561 44 6 0 -10.267960 -0.014149 -0.549550 45 6 0 -9.010132 -0.041684 -0.436893 46 6 0 -12.536508 -0.719688 2.509909 47 1 0 -12.226504 -1.394961 3.322722 48 1 0 -13.610967 -0.518828 2.652216 49 6 0 -11.737647 0.585004 2.518285 50 1 0 -11.942196 1.181249 3.421552 51 1 0 -10.654358 0.386363 2.489242 52 25 0 12.108743 0.060877 0.788746 53 25 0 -12.118839 0.060517 -0.785179 54 6 0 6.435773 -0.097093 0.234747 55 6 0 -12.006270 -1.308813 -2.025822 56 6 0 -11.874939 1.488993 -1.937993 57 8 0 -11.695097 2.388310 -2.615540 58 8 0 -11.907457 -2.180926 -2.754198 59 6 0 12.015663 -1.278856 2.049544 60 6 0 11.882469 1.467018 1.955341 61 6 0 13.971664 0.163173 0.903519 62 6 0 -13.996124 0.163451 -0.926877 63 8 0 15.111380 0.226001 0.945617 64 8 0 11.933343 -2.134385 2.801535 65 8 0 11.718043 2.356974 2.651650 66 8 0 -15.132790 0.226940 -0.985925 67 6 0 -7.692546 -0.070041 -0.338591 68 6 0 5.149548 -0.115072 0.167139 69 6 0 3.861497 -0.129198 0.110267 70 6 0 -6.436095 -0.093157 -0.259690 71 6 0 2.584217 -0.138942 0.063426 72 6 0 -5.123430 -0.112249 -0.193615 73 6 0 -1.288601 -0.143708 -0.055128 74 6 0 -3.862951 -0.126687 -0.141098 75 6 0 -2.553054 -0.137477 -0.094781 76 6 0 0.016508 -0.146261 -0.016500 77 6 0 9.010343 -0.045995 0.421542 78 6 0 7.711498 -0.073585 0.321041 79 6 0 1.286409 -0.144519 0.021465 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5468.781237 Sum of electronic and thermal Energies= -5468.722436 Sum of electronic and thermal Enthalpies= -5468.721492 Sum of electronic and thermal Free Energies= -5468.883377 MnC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.984061 -1.575147 -0.871275 2 15 0 12.762639 1.563345 -1.001226 3 6 0 14.426755 -2.695677 -0.756870 4 1 0 14.337273 -3.310415 0.151382 5 1 0 14.475487 -3.359804 -1.632914 6 1 0 15.356631 -2.113127 -0.691862 7 6 0 11.569054 -2.714274 -1.092602 8 1 0 11.785036 -3.445972 -1.885189 9 1 0 11.380450 -3.245875 -0.148310 10 1 0 10.667384 -2.142748 -1.350301 11 6 0 11.543740 2.924332 -0.976132 12 1 0 11.578528 3.493517 -1.916969 13 1 0 10.535913 2.513192 -0.827687 14 1 0 11.772458 3.600530 -0.139091 15 6 0 14.348273 2.404153 -1.374681 16 1 0 14.247296 3.047293 -2.261691 17 1 0 14.645333 3.023398 -0.515285 18 1 0 15.142305 1.665346 -1.552572 19 6 0 10.907595 -0.011130 0.543948 20 6 0 13.179868 -0.719581 -2.509314 21 1 0 12.878796 -1.396459 -3.324124 22 1 0 14.256078 -0.519500 -2.638831 23 6 0 12.382279 0.585520 -2.527000 24 1 0 12.596686 1.183058 -3.427088 25 1 0 11.298647 0.386289 -2.510624 26 15 0 -12.984260 -1.575003 0.871545 27 15 0 -12.762921 1.563513 1.001160 28 6 0 -14.426833 -2.695662 0.756861 29 1 0 -14.337041 -3.310508 -0.151288 30 1 0 -14.475773 -3.359683 1.632973 31 1 0 -15.356735 -2.113190 0.691508 32 6 0 -11.569228 -2.713985 1.093454 33 1 0 -11.785393 -3.445598 1.886068 34 1 0 -11.380288 -3.245691 0.149288 35 1 0 -10.667686 -2.142350 1.351357 36 6 0 -11.543960 2.924446 0.976235 37 1 0 -11.578967 3.493736 1.917001 38 1 0 -10.536111 2.513250 0.828097 39 1 0 -11.772435 3.600559 0.139060 40 6 0 -14.348625 2.404437 1.374059 41 1 0 -14.247864 3.047712 2.260995 42 1 0 -14.645432 3.023558 0.514486 43 1 0 -15.142728 1.665683 1.551854 44 6 0 -10.907498 -0.011123 -0.543420 45 6 0 -9.641530 -0.038836 -0.412675 46 6 0 -13.180612 -0.719232 2.509404 47 1 0 -12.879807 -1.395999 3.324405 48 1 0 -14.256866 -0.519139 2.638536 49 6 0 -12.383032 0.585874 2.527173 50 1 0 -12.597717 1.183526 3.427119 51 1 0 -11.299394 0.386642 2.511158 52 25 0 12.736677 0.060713 0.784074 53 25 0 -12.736529 0.060660 -0.783949 54 6 0 7.070254 -0.087330 0.235108 55 6 0 -12.636568 -1.268115 -2.055491 56 6 0 -12.509652 1.452209 -1.968722 57 8 0 -12.345184 2.331174 -2.678741 58 8 0 -12.550069 -2.115154 -2.816560 59 6 0 12.637002 -1.267926 2.055781 60 6 0 12.510018 1.452388 1.968742 61 6 0 14.599580 0.161554 0.894535 62 6 0 -14.599411 0.161452 -0.894813 63 8 0 15.739545 0.223136 0.932559 64 8 0 12.550710 -2.114886 2.816960 65 8 0 12.345731 2.331477 2.678649 66 8 0 -15.739371 0.222967 -0.933134 67 6 0 -8.339356 -0.065025 -0.315644 68 6 0 5.775224 -0.105056 0.172053 69 6 0 4.500266 -0.119527 0.121682 70 6 0 -7.070141 -0.087696 -0.234945 71 6 0 3.208021 -0.130206 0.080195 72 6 0 -5.775097 -0.105692 -0.172257 73 6 0 -1.930100 -0.138026 -0.046524 74 6 0 -4.500128 -0.120310 -0.122194 75 6 0 -3.207876 -0.131006 -0.080948 76 6 0 -0.639244 -0.141372 -0.015193 77 6 0 9.641621 -0.038789 0.413245 78 6 0 8.339456 -0.064831 0.316061 79 6 0 0.639395 -0.141164 0.014310 80 6 0 1.930249 -0.137443 0.045663 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5506.842680 Sum of electronic and thermal Energies= -5506.783400 Sum of electronic and thermal Enthalpies= -5506.782455 Sum of electronic and thermal Free Energies= -5506.945825 MnC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -13.633304 -1.572182 0.861484 2 15 0 -13.405690 1.568263 1.002071 3 6 0 -15.077828 -2.691003 0.750693 4 1 0 -14.992384 -3.303384 -0.159534 5 1 0 -15.124525 -3.357335 1.625157 6 1 0 -16.006907 -2.106709 0.689951 7 6 0 -12.218893 -2.713667 1.074286 8 1 0 -12.434797 -3.450005 1.862564 9 1 0 -12.031428 -3.239000 0.126307 10 1 0 -11.315875 -2.145247 1.333795 11 6 0 -12.180017 2.923033 0.976734 12 1 0 -12.201824 3.483915 1.922911 13 1 0 -11.176420 2.507559 0.812900 14 1 0 -12.414179 3.607475 0.147980 15 6 0 -14.985220 2.415112 1.388165 16 1 0 -14.876641 3.055495 2.276270 17 1 0 -15.284928 3.037636 0.532054 18 1 0 -15.781026 1.678743 1.568338 19 6 0 -11.564550 -0.009675 -0.557114 20 6 0 -13.821539 -0.721294 2.503121 21 1 0 -13.519370 -1.400768 3.315355 22 1 0 -14.896991 -0.519287 2.636003 23 6 0 -13.021753 0.582742 2.522495 24 1 0 -13.231144 1.176603 3.426200 25 1 0 -11.938451 0.381581 2.501169 26 15 0 13.643620 -1.575446 -0.874597 27 15 0 13.412769 1.574564 -1.008018 28 6 0 15.096359 -2.684559 -0.779730 29 1 0 15.024443 -3.300633 0.129181 30 1 0 15.137357 -3.348378 -1.656431 31 1 0 16.023237 -2.095695 -0.728768 32 6 0 12.229799 -2.719604 -1.066348 33 1 0 12.439115 -3.454191 -1.858053 34 1 0 12.056413 -3.246550 -0.116700 35 1 0 11.322806 -2.152298 -1.313047 36 6 0 12.196336 2.935793 -0.968705 37 1 0 12.206420 3.489118 -1.919517 38 1 0 11.193967 2.525313 -0.786085 39 1 0 12.447575 3.625555 -0.149512 40 6 0 14.998162 2.405350 -1.403832 41 1 0 14.889900 3.047126 -2.291011 42 1 0 15.309476 3.025520 -0.550114 43 1 0 15.785608 1.661565 -1.590827 44 6 0 11.555676 -0.007065 0.551465 45 6 0 10.298353 -0.036775 0.440660 46 6 0 13.808023 -0.717274 -2.514018 47 1 0 13.493747 -1.394762 -3.323333 48 1 0 14.881525 -0.516046 -2.662793 49 6 0 13.008401 0.586959 -2.520811 50 1 0 13.207538 1.181524 -3.426381 51 1 0 11.925440 0.387654 -2.485028 52 25 0 -13.398026 0.070674 -0.785349 53 25 0 13.408303 0.069855 0.781486 54 6 0 -7.722113 -0.099155 -0.244148 55 6 0 13.300847 -1.294308 2.026378 56 6 0 13.167618 1.498551 1.933107 57 8 0 12.990041 2.398536 2.610736 58 8 0 13.205529 -2.163885 2.758619 59 6 0 -13.311832 -1.261965 -2.051530 60 6 0 -13.174728 1.476274 -1.950743 61 6 0 -15.257698 0.175925 -0.889324 62 6 0 15.283677 0.174349 0.912812 63 8 0 -16.398155 0.240584 -0.924314 64 8 0 -13.234762 -2.113818 -2.808782 65 8 0 -13.012899 2.366650 -2.647693 66 8 0 16.421023 0.238835 0.965123 67 6 0 8.979732 -0.067782 0.343789 68 6 0 -6.436217 -0.119689 -0.179094 69 6 0 -2.572300 -0.158872 -0.045064 70 6 0 5.151997 -0.133057 0.152441 71 6 0 3.837852 -0.147171 0.109903 72 6 0 2.578034 -0.156806 0.075716 73 6 0 -1.303417 -0.164064 -0.014023 74 6 0 -10.296962 -0.042773 -0.426318 75 6 0 -8.997976 -0.072957 -0.328541 76 6 0 6.409687 -0.115516 0.202206 77 6 0 7.724684 -0.093519 0.266451 78 6 0 -5.147609 -0.136955 -0.124984 79 6 0 -3.871154 -0.149862 -0.082036 80 6 0 0.003145 -0.165379 0.015709 81 6 0 1.266465 -0.163097 0.044225 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5544.885544 Sum of electronic and thermal Energies= -5544.824913 Sum of electronic and thermal Enthalpies= -5544.823969 Sum of electronic and thermal Free Energies= -5544.990655 MnC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 14.267446 -1.567165 -0.870992 2 15 0 14.040139 1.569035 -1.006188 3 6 0 15.713637 -2.684085 -0.762128 4 1 0 15.629744 -3.297734 0.147396 5 1 0 15.760528 -3.349243 -1.637487 6 1 0 16.642056 -2.098741 -0.701533 7 6 0 12.855014 -2.711244 -1.084340 8 1 0 13.069498 -3.443634 -1.876687 9 1 0 12.672313 -3.241632 -0.138205 10 1 0 11.950412 -2.142840 -1.338554 11 6 0 12.819790 2.928880 -0.979218 12 1 0 12.848954 3.495569 -1.921746 13 1 0 11.813357 2.516711 -0.824350 14 1 0 13.051833 3.607459 -0.145027 15 6 0 15.622669 2.411491 -1.390012 16 1 0 15.516805 3.052140 -2.278252 17 1 0 15.923007 3.033218 -0.533552 18 1 0 16.416796 1.673133 -1.569339 19 6 0 12.192188 -0.005321 0.545136 20 6 0 14.453484 -0.715508 -2.512455 21 1 0 14.149435 -1.394728 -3.324199 22 1 0 15.528701 -0.513865 -2.647632 23 6 0 13.653799 0.588357 -2.528864 24 1 0 13.862680 1.184577 -3.431120 25 1 0 12.570603 0.387347 -2.506335 26 15 0 -14.267481 -1.567134 0.871116 27 15 0 -14.040114 1.569089 1.006181 28 6 0 -15.713502 -2.684253 0.762064 29 1 0 -15.629371 -3.297934 -0.147415 30 1 0 -15.760457 -3.349374 1.637448 31 1 0 -16.641987 -2.099033 0.701283 32 6 0 -12.854933 -2.711003 1.084819 33 1 0 -13.069474 -3.443370 1.877173 34 1 0 -12.671968 -3.241427 0.138756 35 1 0 -11.950458 -2.142461 1.339176 36 6 0 -12.819534 2.928727 0.979310 37 1 0 -12.848740 3.495476 1.921801 38 1 0 -11.813147 2.516385 0.824609 39 1 0 -13.051348 3.607296 0.145047 40 6 0 -15.622559 2.411840 1.389705 41 1 0 -15.516715 3.052559 2.277896 42 1 0 -15.922676 3.033531 0.533141 43 1 0 -16.416831 1.673629 1.568995 44 6 0 -12.192169 -0.005396 -0.545114 45 6 0 -10.927221 -0.035972 -0.415606 46 6 0 -14.453911 -0.715373 2.512475 47 1 0 -14.150098 -1.394547 3.324347 48 1 0 -15.529154 -0.513670 2.647362 49 6 0 -13.654163 0.588455 2.528986 50 1 0 -13.863207 1.184733 3.431164 51 1 0 -12.570973 0.387382 2.506715 52 25 0 14.025500 0.070795 0.781384 53 25 0 -14.025485 0.070758 -0.781319 54 6 0 8.355693 -0.090617 0.239203 55 6 0 -13.930774 -1.254506 -2.055143 56 6 0 -13.798243 1.463178 -1.963107 57 8 0 -13.634090 2.343524 -2.671951 58 8 0 -13.848247 -2.100236 -2.818546 59 6 0 13.930747 -1.254435 2.055241 60 6 0 13.798251 1.463248 1.963134 61 6 0 15.885562 0.175198 0.885486 62 6 0 -15.885547 0.175160 -0.885389 63 8 0 17.026032 0.239086 0.919068 64 8 0 13.848182 -2.100135 2.818673 65 8 0 13.634052 2.343600 2.671960 66 8 0 -17.026017 0.239052 -0.918971 67 6 0 -9.623959 -0.065122 -0.319394 68 6 0 7.059782 -0.111467 0.177408 69 6 0 3.215173 -0.152999 0.059270 70 6 0 -5.785472 -0.129048 -0.128932 71 6 0 -4.492621 -0.142802 -0.090277 72 6 0 -3.215140 -0.153090 -0.059579 73 6 0 1.924145 -0.159803 0.033253 74 6 0 0.645230 -0.163214 0.010756 75 6 0 10.927241 -0.035888 0.415613 76 6 0 9.623981 -0.065075 0.319382 77 6 0 -7.059755 -0.111502 -0.177516 78 6 0 -8.355668 -0.090650 -0.239254 79 6 0 5.785502 -0.128997 0.128761 80 6 0 4.492652 -0.142745 0.090045 81 6 0 -0.645196 -0.163249 -0.011135 82 6 0 -1.924112 -0.159875 -0.033607 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5582.945918 Sum of electronic and thermal Energies= -5582.884758 Sum of electronic and thermal Enthalpies= -5582.883814 Sum of electronic and thermal Free Energies= -5583.052063 W1CC in singlet: W1C4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.831052 -1.752680 0.900422 2 15 0 -4.819046 1.474149 1.280088 3 6 0 -5.878157 -3.059966 0.170809 4 1 0 -5.278927 -3.659187 -0.530318 5 1 0 -6.284193 -3.720383 0.951920 6 1 0 -6.706034 -2.596408 -0.385168 7 6 0 -3.514000 -2.625879 1.824715 8 1 0 -3.944015 -3.346562 2.536463 9 1 0 -2.868897 -3.156521 1.109580 10 1 0 -2.895992 -1.892424 2.361454 11 6 0 -3.691458 2.733828 1.975435 12 1 0 -4.135422 3.208223 2.863781 13 1 0 -2.738519 2.256026 2.243615 14 1 0 -3.495982 3.504374 1.215331 15 6 0 -6.374335 2.360765 0.900433 16 1 0 -6.740645 2.905509 1.783715 17 1 0 -6.195193 3.073988 0.082605 18 1 0 -7.140080 1.644576 0.568846 19 6 0 -1.926716 -0.010766 -0.124908 20 6 0 -0.657109 -0.017889 -0.046312 21 6 0 -5.881490 -0.943777 2.193987 22 1 0 -6.056518 -1.651947 3.019603 23 1 0 -6.861375 -0.740641 1.731582 24 6 0 -5.232153 0.348061 2.693265 25 1 0 -5.886990 0.878723 3.402563 26 1 0 -4.288209 0.136498 3.221236 27 15 0 4.830919 -1.752523 -0.900734 28 15 0 4.818031 1.474336 -1.280385 29 6 0 5.878786 -3.059549 -0.171732 30 1 0 5.280122 -3.658847 0.529816 31 1 0 6.284443 -3.719932 -0.953069 32 1 0 6.706941 -2.595820 0.383685 33 6 0 3.513571 -2.626185 -1.824184 34 1 0 3.943394 -3.347024 -2.535889 35 1 0 2.868838 -3.156688 -1.108614 36 1 0 2.895244 -1.892990 -2.360910 37 6 0 3.689645 2.733730 -1.974973 38 1 0 4.132799 3.208147 -2.863713 39 1 0 2.736592 2.255706 -2.242345 40 1 0 3.494611 3.504307 -1.214786 41 6 0 6.373369 2.361387 -0.901986 42 1 0 6.738655 2.906448 -1.785494 43 1 0 6.194748 3.074360 -0.083828 44 1 0 7.139687 1.645397 -0.571311 45 6 0 1.927047 -0.010733 0.125259 46 6 0 0.657447 -0.017870 0.046620 47 6 0 5.880307 -0.943415 -2.195038 48 1 0 6.054892 -1.651536 -3.020788 49 1 0 6.860483 -0.740088 -1.733329 50 6 0 5.230360 0.348307 -2.693841 51 1 0 5.884580 0.879082 -3.403624 52 1 0 4.286076 0.136561 -3.221130 53 6 0 3.332480 -1.530628 1.872933 54 6 0 3.250186 1.854317 1.505362 55 8 0 2.902299 2.859082 1.915995 56 8 0 3.031992 -2.443368 2.486924 57 6 0 -3.331774 -1.530799 -1.872410 58 6 0 -3.249712 1.854663 -1.504452 59 8 0 -6.222655 0.381552 -2.632425 60 8 0 -3.031210 -2.443646 -2.486197 61 8 0 -2.901900 2.859651 -1.914588 62 8 0 6.223845 0.381530 2.631740 63 74 0 3.917631 0.062557 0.665882 64 74 0 -3.917232 0.062550 -0.665687 65 7 0 5.416219 0.238423 1.812830 66 7 0 -5.415386 0.238427 -1.813157 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2839.819425 Sum of electronic and thermal Energies= -2839.771228 Sum of electronic and thermal Enthalpies= -2839.770284 Sum of electronic and thermal Free Energies= -2839.907428 W1C5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.251099 1.683755 -1.113725 2 15 0 -4.882498 -1.551766 -1.337277 3 6 0 -6.611031 2.837085 -0.709715 4 1 0 -6.294805 3.498367 0.110459 5 1 0 -6.879726 3.450474 -1.583115 6 1 0 -7.491392 2.267739 -0.378092 7 6 0 -3.882838 2.747383 -1.707212 8 1 0 -4.226548 3.417934 -2.509034 9 1 0 -3.503893 3.348891 -0.868050 10 1 0 -3.061350 2.118610 -2.078763 11 6 0 -3.593420 -2.794442 -1.706136 12 1 0 -3.814078 -3.318829 -2.648302 13 1 0 -2.617355 -2.294521 -1.780366 14 1 0 -3.552692 -3.526388 -0.886286 15 6 0 -6.454153 -2.491426 -1.330122 16 1 0 -6.577171 -3.053539 -2.268175 17 1 0 -6.452199 -3.196640 -0.485981 18 1 0 -7.304771 -1.806673 -1.202436 19 6 0 -2.555321 0.070136 0.256630 20 6 0 -1.280719 0.043211 0.104975 21 6 0 -5.824243 0.755917 -2.615197 22 1 0 -5.812577 1.426045 -3.489551 23 1 0 -6.876500 0.479076 -2.438271 24 6 0 -4.964817 -0.487038 -2.854038 25 1 0 -5.347301 -1.082136 -3.698631 26 1 0 -3.926956 -0.206663 -3.098686 27 15 0 5.236133 1.701789 1.089153 28 15 0 4.834790 -1.527411 1.369811 29 6 0 6.621835 2.828524 0.697846 30 1 0 6.337563 3.475074 -0.145473 31 1 0 6.874404 3.458038 1.564546 32 1 0 7.503288 2.240458 0.403819 33 6 0 3.865353 2.794432 1.620403 34 1 0 4.193962 3.477827 2.417719 35 1 0 3.517695 3.382715 0.758599 36 1 0 3.025965 2.183039 1.980777 37 6 0 3.531142 -2.757245 1.730105 38 1 0 3.725756 -3.263514 2.687803 39 1 0 2.555756 -2.252224 1.769864 40 1 0 3.507705 -3.505290 0.924252 41 6 0 6.401711 -2.472900 1.425142 42 1 0 6.494316 -3.019899 2.375529 43 1 0 6.422183 -3.191724 0.592773 44 1 0 7.258800 -1.793806 1.311889 45 6 0 2.564884 0.068468 -0.291364 46 6 0 1.289645 0.042192 -0.144690 47 6 0 5.756201 0.800502 2.626186 48 1 0 5.724442 1.488759 3.485828 49 1 0 6.810905 0.512105 2.486216 50 6 0 4.880168 -0.430695 2.865347 51 1 0 5.232389 -1.009958 3.733810 52 1 0 3.837659 -0.137408 3.072253 53 6 0 0.004387 0.036636 -0.020735 54 6 0 4.438337 1.573651 -1.998638 55 6 0 3.913738 -1.480747 -2.022799 56 8 0 3.540975 -2.286047 -2.741365 57 8 0 4.377624 2.502920 -2.659609 58 6 0 -4.379189 1.611384 1.957767 59 6 0 -3.879978 -1.457376 2.018201 60 8 0 -7.322416 -0.801983 1.745042 61 8 0 -4.294755 2.553134 2.598252 62 8 0 -3.496409 -2.257927 2.736484 63 8 0 7.359606 -0.872813 -1.640918 64 74 0 4.576180 -0.030294 -0.695670 65 74 0 -4.561377 -0.016352 0.690830 66 7 0 6.342086 -0.482841 -1.257421 67 7 0 -6.314364 -0.436274 1.315556 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2877.882509 Sum of electronic and thermal Energies= -2877.834131 Sum of electronic and thermal Enthalpies= -2877.833187 Sum of electronic and thermal Free Energies= -2877.971423 W1C6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.009930 1.137243 1.598749 2 15 0 -5.089495 1.394315 -1.512334 3 6 0 -7.616132 0.884579 2.433488 4 1 0 -7.553814 0.002649 3.087942 5 1 0 -7.881279 1.762876 3.041326 6 1 0 -8.400177 0.708404 1.682901 7 6 0 -4.813205 1.479926 2.940236 8 1 0 -5.169369 2.301126 3.580208 9 1 0 -4.682630 0.574846 3.551251 10 1 0 -3.840135 1.741690 2.501849 11 6 0 -3.646222 1.622686 -2.608694 12 1 0 -3.717145 2.580287 -3.146481 13 1 0 -2.726786 1.597592 -2.008389 14 1 0 -3.615871 0.798232 -3.335845 15 6 0 -6.544388 1.613157 -2.600331 16 1 0 -6.483366 2.574565 -3.132084 17 1 0 -6.581762 0.796756 -3.336270 18 1 0 -7.471780 1.580928 -2.011570 19 6 0 -3.188533 -0.268060 0.234058 20 6 0 -1.926669 -0.106979 0.210005 21 6 0 -6.180123 2.738998 0.676614 22 1 0 -6.142479 3.575703 1.392277 23 1 0 -7.186117 2.746971 0.226869 24 6 0 -5.099476 2.872977 -0.397458 25 1 0 -5.244855 3.784159 -0.999553 26 1 0 -4.096067 2.933635 0.054408 27 15 0 5.879725 -1.439712 1.397033 28 15 0 5.014206 -1.103959 -1.723610 29 6 0 7.492502 -1.469301 2.256035 30 1 0 7.498806 -0.706041 3.048072 31 1 0 7.675572 -2.455857 2.708035 32 1 0 8.296222 -1.238361 1.542038 33 6 0 4.643227 -1.888047 2.669127 34 1 0 4.923174 -2.826293 3.171140 35 1 0 4.581040 -1.081939 3.414629 36 1 0 3.657007 -1.995790 2.196642 37 6 0 3.593108 -1.023677 -2.869534 38 1 0 3.598298 -1.887523 -3.551622 39 1 0 2.658896 -1.009678 -2.292185 40 1 0 3.659283 -0.096960 -3.457888 41 6 0 6.476346 -1.275617 -2.810468 42 1 0 6.340972 -2.121968 -3.500539 43 1 0 6.612648 -0.353658 -3.394250 44 1 0 7.384157 -1.436293 -2.212352 45 6 0 3.215072 0.357126 0.275071 46 6 0 1.949187 0.239481 0.230389 47 6 0 5.921293 -2.881291 0.226822 48 1 0 5.789748 -3.815416 0.795722 49 1 0 6.933001 -2.911203 -0.208737 50 6 0 4.861283 -2.737686 -0.866162 51 1 0 4.940061 -3.548630 -1.607878 52 1 0 3.844809 -2.776665 -0.442173 53 6 0 5.622538 1.600860 1.935098 54 6 0 4.547740 2.494261 -0.705246 55 8 0 4.164864 3.481889 -1.124612 56 8 0 5.851699 2.018227 2.971176 57 6 0 -5.509018 -1.911214 1.642454 58 6 0 -4.363436 -2.292529 -1.082372 59 8 0 -7.708336 -1.313508 -1.613301 60 8 0 -5.709696 -2.504525 2.595257 61 8 0 -3.908305 -3.174378 -1.642073 62 8 0 7.835088 1.370769 -1.347256 63 74 0 5.242398 0.696487 0.096531 64 74 0 -5.190010 -0.696389 -0.020626 65 7 0 6.903312 1.104758 -0.708938 66 7 0 -6.807781 -1.085339 -0.917811 67 6 0 0.640390 0.129025 0.216793 68 6 0 -0.619751 0.023431 0.211023 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2915.927746 Sum of electronic and thermal Energies= -2915.877754 Sum of electronic and thermal Enthalpies= -2915.876809 Sum of electronic and thermal Free Energies= -2916.017333 W1C7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.416557 -1.849694 -0.877113 2 15 0 6.338985 1.340212 -1.555529 3 6 0 7.655239 -3.051532 -0.273517 4 1 0 7.253746 -3.573251 0.607646 5 1 0 7.900296 -3.791175 -1.050873 6 1 0 8.570170 -2.519274 0.024935 7 6 0 4.980651 -2.861321 -1.395751 8 1 0 5.290631 -3.657014 -2.089899 9 1 0 4.518938 -3.312579 -0.505684 10 1 0 4.234367 -2.216926 -1.881803 11 6 0 5.135815 2.597555 -2.116310 12 1 0 5.396867 2.976498 -3.115922 13 1 0 4.130809 2.152481 -2.140110 14 1 0 5.130793 3.434866 -1.403009 15 6 0 7.969543 2.170757 -1.628800 16 1 0 8.143683 2.612748 -2.621423 17 1 0 8.005003 2.963286 -0.866941 18 1 0 8.766346 1.446452 -1.406052 19 6 0 3.846583 0.022564 0.277258 20 6 0 2.572278 -0.022633 0.170488 21 6 0 7.123340 -1.185249 -2.460083 22 1 0 7.092997 -1.968477 -3.234155 23 1 0 8.186374 -0.966883 -2.266251 24 6 0 6.381959 0.075001 -2.911265 25 1 0 6.844338 0.512271 -3.810666 26 1 0 5.334192 -0.155525 -3.165294 27 15 0 -6.414557 -1.850403 0.876324 28 15 0 -6.340355 1.339411 1.555805 29 6 0 -7.651896 -3.053242 0.271966 30 1 0 -7.249562 -3.574416 -0.609135 31 1 0 -7.896647 -3.793264 1.049059 32 1 0 -8.567158 -2.521723 -0.026787 33 6 0 -4.977865 -2.860790 1.395162 34 1 0 -5.287423 -3.657265 2.088599 35 1 0 -4.515084 -3.310935 0.505090 36 1 0 -4.232599 -2.215900 1.882120 37 6 0 -5.138279 2.597515 2.117222 38 1 0 -5.399787 2.975863 3.116940 39 1 0 -4.132902 2.153279 2.141003 40 1 0 -5.133852 3.435104 1.404244 41 6 0 -7.971547 2.168710 1.629064 42 1 0 -8.146228 2.610196 2.621815 43 1 0 -8.007384 2.961504 0.867497 44 1 0 -8.767779 1.443927 1.405834 45 6 0 -3.846736 0.023271 -0.276512 46 6 0 -2.572516 -0.022355 -0.169062 47 6 0 -7.122468 -1.187158 2.459294 48 1 0 -7.091555 -1.970594 3.233139 49 1 0 -8.185679 -0.969826 2.265263 50 6 0 -6.382496 0.073690 2.911108 51 1 0 -6.845560 0.510168 3.810539 52 1 0 -5.334563 -0.155864 3.165333 53 6 0 -5.395409 -1.085160 -2.266786 54 6 0 -5.466385 1.968372 -1.524622 55 8 0 -5.252312 3.007841 -1.947417 56 8 0 -5.130247 -1.783273 -3.131055 57 6 0 5.397549 -1.088807 2.264805 58 6 0 5.463692 1.966757 1.526025 59 8 0 8.700222 0.197455 1.829549 60 8 0 5.133783 -1.789037 3.127785 61 8 0 5.248018 3.005462 1.949869 62 8 0 -8.700990 0.190536 -1.828313 63 74 0 -5.874574 0.132536 -0.660215 64 74 0 5.874518 0.132193 0.660091 65 7 0 -7.655342 0.187311 -1.334696 66 7 0 7.654942 0.190754 1.335214 67 6 0 -1.279388 -0.046273 -0.081655 68 6 0 1.279134 -0.046359 0.083460 69 6 0 -0.000139 -0.056472 0.000984 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2953.989549 Sum of electronic and thermal Energies= -2953.938250 Sum of electronic and thermal Enthalpies= -2953.937306 Sum of electronic and thermal Free Energies= -2954.085402 W1C8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.127824 -1.442138 1.403804 2 15 0 6.312565 -1.115135 -1.731697 3 6 0 8.727832 -1.471212 2.287217 4 1 0 8.721015 -0.706972 3.078330 5 1 0 8.905941 -2.457058 2.742722 6 1 0 9.541459 -1.238968 1.584966 7 6 0 5.874742 -1.890480 2.659918 8 1 0 6.148018 -2.828200 3.166524 9 1 0 5.802593 -1.083425 3.403533 10 1 0 4.894440 -1.998937 2.175430 11 6 0 4.905941 -1.037037 -2.895667 12 1 0 4.915334 -1.904765 -3.572763 13 1 0 3.964660 -1.015725 -2.329982 14 1 0 4.981921 -0.113901 -3.488465 15 6 0 7.788327 -1.291869 -2.799486 16 1 0 7.660654 -2.137351 -3.492050 17 1 0 7.934916 -0.369570 -3.380245 18 1 0 8.687208 -1.455054 -2.188599 19 6 0 4.489029 0.343446 0.261796 20 6 0 3.223641 0.221504 0.218394 21 6 0 7.187968 -2.887922 0.238635 22 1 0 7.046863 -3.820820 0.807221 23 1 0 8.206690 -2.918994 -0.180317 24 6 0 6.146523 -2.747161 -0.872498 25 1 0 6.237277 -3.560254 -1.610488 26 1 0 5.123247 -2.785130 -0.465042 27 15 0 -7.128664 1.437794 1.407702 28 15 0 -6.312229 1.120300 -1.728418 29 6 0 -8.729022 1.463854 2.290555 30 1 0 -8.722241 0.697437 3.079564 31 1 0 -8.907660 2.448360 2.748742 32 1 0 -9.542311 1.233260 1.587376 33 6 0 -5.876121 1.882636 2.665603 34 1 0 -6.149766 2.818807 3.174869 35 1 0 -5.804003 1.073446 3.406897 36 1 0 -4.895709 1.992737 2.181701 37 6 0 -4.905593 1.046306 -2.892665 38 1 0 -4.915103 1.916504 -3.566583 39 1 0 -3.964316 1.023118 -2.327042 40 1 0 -4.981449 0.125344 -3.488844 41 6 0 -7.788047 1.300161 -2.795638 42 1 0 -7.660163 2.147369 -3.486053 43 1 0 -7.934969 0.379383 -3.378722 44 1 0 -8.686861 1.462081 -2.184304 45 6 0 -4.488947 -0.343667 0.260636 46 6 0 -3.223566 -0.221480 0.217459 47 6 0 -7.188444 2.887115 0.246851 48 1 0 -7.047594 3.818271 0.818340 49 1 0 -8.206995 2.919390 -0.172422 50 6 0 -6.146489 2.749672 -0.864208 51 1 0 -6.236852 3.565019 -1.599760 52 1 0 -5.123399 2.786354 -0.456182 53 6 0 -6.866590 -1.621195 1.910865 54 6 0 -5.824599 -2.456785 -0.778578 55 8 0 -5.441525 -3.428848 -1.233398 56 8 0 -7.079495 -2.055570 2.943969 57 6 0 6.865723 1.615546 1.915810 58 6 0 5.825523 2.458806 -0.772335 59 8 0 9.143516 1.357890 -1.303569 60 8 0 7.077770 2.046754 2.950419 61 8 0 5.442830 3.432072 -1.224920 62 8 0 -9.142342 -1.354701 -1.308941 63 74 0 -6.518672 -0.688026 0.082919 64 74 0 6.518886 0.687758 0.084915 65 7 0 -8.195952 -1.091507 -0.690554 66 7 0 8.196682 1.093072 -0.686563 67 6 0 -1.915351 -0.121774 0.201385 68 6 0 1.915412 0.121955 0.202021 69 6 0 0.652062 0.040356 0.194778 70 6 0 -0.652001 -0.040102 0.194548 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2992.034998 Sum of electronic and thermal Energies= -2991.983098 Sum of electronic and thermal Enthalpies= -2991.982153 Sum of electronic and thermal Free Energies= -2992.127247 W1C9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.665605 1.828695 -0.931204 2 15 0 -7.568521 -1.375178 -1.540459 3 6 0 -8.928294 3.038558 -0.396276 4 1 0 -8.557303 3.582604 0.484735 5 1 0 -9.151483 3.758239 -1.198482 6 1 0 -9.849703 2.508531 -0.114307 7 6 0 -6.217933 2.837158 -1.423348 8 1 0 -6.508827 3.620249 -2.139710 9 1 0 -5.784278 3.304180 -0.527283 10 1 0 -5.455223 2.187373 -1.875467 11 6 0 -6.352694 -2.646525 -2.039481 12 1 0 -6.583467 -3.045413 -3.038772 13 1 0 -5.346126 -2.204420 -2.040339 14 1 0 -6.371951 -3.468403 -1.308708 15 6 0 -9.198175 -2.203831 -1.653552 16 1 0 -9.340796 -2.662472 -2.643649 17 1 0 -9.260713 -2.983024 -0.879787 18 1 0 -10.000359 -1.474633 -1.469436 19 6 0 -5.131143 -0.020187 0.293843 20 6 0 -3.859308 0.022129 0.190927 21 6 0 -8.318133 1.132375 -2.524722 22 1 0 -8.259906 1.898922 -3.313785 23 1 0 -9.387518 0.918153 -2.363825 24 6 0 -7.564090 -0.138322 -2.923636 25 1 0 -7.995983 -0.593544 -3.829266 26 1 0 -6.507829 0.086198 -3.145865 27 15 0 7.666881 1.828900 0.930029 28 15 0 7.568119 -1.374662 1.540776 29 6 0 8.930082 3.037825 0.394166 30 1 0 8.559316 3.581309 -0.487288 31 1 0 9.153606 3.758068 1.195776 32 1 0 9.851260 2.507174 0.112605 33 6 0 6.219875 2.838403 1.422001 34 1 0 6.511342 3.621644 2.137962 35 1 0 5.786352 3.305280 0.525794 36 1 0 5.456866 2.189260 1.874537 37 6 0 6.351783 -2.645116 2.040866 38 1 0 6.582764 -3.043724 3.040222 39 1 0 5.345472 -2.202433 2.041986 40 1 0 6.370256 -3.467303 1.310420 41 6 0 9.197364 -2.204097 1.653849 42 1 0 9.339972 -2.662384 2.644110 43 1 0 9.259340 -2.983635 0.880388 44 1 0 9.999871 -1.475375 1.469258 45 6 0 5.131035 -0.019737 -0.292922 46 6 0 3.859274 0.022642 -0.189315 47 6 0 8.319390 1.132975 2.523724 48 1 0 8.261741 1.899892 3.312470 49 1 0 9.388634 0.918150 2.362677 50 6 0 7.564757 -0.137144 2.923378 51 1 0 7.996660 -0.592203 3.829085 52 1 0 6.508684 0.088057 3.145813 53 6 0 6.746618 1.140549 -2.244153 54 6 0 6.760349 -1.915899 -1.605277 55 8 0 6.542251 -2.932738 -2.078920 56 8 0 6.513190 1.866782 -3.094792 57 6 0 -6.746243 1.140718 2.243981 58 6 0 -6.762156 -1.915993 1.605144 59 8 0 -10.048135 -0.216354 1.690820 60 8 0 -6.512471 1.866844 3.094606 61 8 0 -6.544970 -2.933128 2.078565 62 8 0 10.047980 -0.220385 -1.690354 63 74 0 7.170745 -0.122210 -0.659218 64 74 0 -7.170995 -0.121944 0.659083 65 7 0 8.974131 -0.194652 -1.259451 66 7 0 -8.974427 -0.192396 1.259472 67 6 0 2.561874 0.050467 -0.115082 68 6 0 -2.561896 0.050165 0.117331 69 6 0 -1.285705 0.068182 0.054081 70 6 0 1.285712 0.068344 -0.051560 71 6 0 -0.000005 0.072680 0.001276 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3030.096020 Sum of electronic and thermal Energies= -3030.042797 Sum of electronic and thermal Enthalpies= -3030.041852 Sum of electronic and thermal Free Energies= -3030.192952 W1C10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.396709 1.447325 1.400016 2 15 0 -7.578776 1.118578 -1.736597 3 6 0 -9.997296 1.490056 2.282356 4 1 0 -9.996835 0.724946 3.072678 5 1 0 -10.168453 2.476959 2.738230 6 1 0 -10.811831 1.263914 1.579186 7 6 0 -7.142426 1.887140 2.658195 8 1 0 -7.409812 2.826226 3.165396 9 1 0 -7.076013 1.078803 3.400970 10 1 0 -6.160925 1.989612 2.174812 11 6 0 -6.167479 1.035234 -2.894824 12 1 0 -6.163968 1.907942 -3.565520 13 1 0 -5.229151 0.999698 -2.324843 14 1 0 -6.249646 0.117207 -3.494699 15 6 0 -9.048369 1.311667 -2.810802 16 1 0 -8.910050 2.156076 -3.502609 17 1 0 -9.202494 0.390789 -3.391906 18 1 0 -9.947499 1.483267 -2.202530 19 6 0 -5.775764 -0.352098 0.268504 20 6 0 -4.509982 -0.236627 0.235189 21 6 0 -8.444427 2.895644 0.236746 22 1 0 -8.296772 3.826959 0.806298 23 1 0 -9.462424 2.935047 -0.183422 24 6 0 -7.403090 2.748616 -0.873962 25 1 0 -7.486679 3.563906 -1.610379 26 1 0 -6.380008 2.778228 -0.465226 27 15 0 8.397076 -1.456016 1.391188 28 15 0 7.577917 -1.108742 -1.742748 29 6 0 9.997756 -1.504920 2.273014 30 1 0 9.998649 -0.743188 3.066582 31 1 0 10.167415 -2.494056 2.724592 32 1 0 10.812517 -1.277094 1.570632 33 6 0 7.142662 -1.901822 2.647107 34 1 0 7.409636 -2.843663 3.149392 35 1 0 7.076794 -1.097266 3.394022 36 1 0 6.161033 -2.001229 2.163373 37 6 0 6.165978 -1.016728 -2.899445 38 1 0 6.162876 -1.883141 -3.578252 39 1 0 5.227938 -0.987222 -2.328658 40 1 0 6.246963 -0.093014 -3.490692 41 6 0 9.046679 -1.295615 -2.819093 42 1 0 8.908680 -2.137334 -3.514231 43 1 0 9.198972 -0.372168 -3.396598 44 1 0 9.946645 -1.468497 -2.212459 45 6 0 5.776242 0.350724 0.271876 46 6 0 4.510418 0.235595 0.238237 47 6 0 8.443776 -2.897583 0.219724 48 1 0 8.296038 -3.832156 0.783906 49 1 0 9.461573 -2.934964 -0.201094 50 6 0 7.402095 -2.743875 -0.889828 51 1 0 7.485352 -3.554785 -1.631093 52 1 0 6.379149 -2.775722 -0.480925 53 6 0 8.154439 1.613742 1.907701 54 6 0 7.129629 2.448602 -0.791863 55 8 0 6.753322 3.419791 -1.255120 56 8 0 8.365990 2.047260 2.942018 57 6 0 -8.151146 -1.626567 1.898164 58 6 0 -7.130587 -2.443610 -0.807558 59 8 0 -10.454517 -1.310022 -1.294318 60 8 0 -8.361039 -2.067711 2.929591 61 8 0 -6.755118 -3.411859 -1.277617 62 8 0 10.452148 1.320048 -1.290773 63 74 0 7.810461 0.682407 0.080599 64 74 0 -7.810211 -0.682880 0.076883 65 7 0 9.496444 1.069244 -0.680716 66 7 0 -9.497471 -1.064127 -0.684353 67 6 0 3.201772 0.147900 0.225993 68 6 0 -3.201342 -0.148555 0.223533 69 6 0 -1.936599 -0.081865 0.217419 70 6 0 -0.633321 -0.025075 0.213531 71 6 0 1.937011 0.081473 0.219072 72 6 0 0.633732 0.024857 0.214138 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3068.141127 Sum of electronic and thermal Energies= -3068.087315 Sum of electronic and thermal Enthalpies= -3068.086371 Sum of electronic and thermal Free Energies= -3068.236426 W1C11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.924465 -1.819804 0.954880 2 15 0 -8.827774 1.390364 1.533305 3 6 0 -10.194093 -3.036915 0.452871 4 1 0 -9.835624 -3.590064 -0.427631 5 1 0 -10.405204 -3.747756 1.266099 6 1 0 -11.119374 -2.509840 0.178159 7 6 0 -7.468224 -2.822444 1.433878 8 1 0 -7.746527 -3.600073 2.161090 9 1 0 -7.047191 -3.295760 0.535069 10 1 0 -6.699699 -2.167515 1.868359 11 6 0 -7.608187 2.668992 2.004123 12 1 0 -7.823378 3.074741 3.004130 13 1 0 -6.600461 2.229759 1.990915 14 1 0 -7.641750 3.484843 1.267147 15 6 0 -10.457633 2.215920 1.668916 16 1 0 -10.585365 2.680002 2.658516 17 1 0 -10.534996 2.990291 0.891671 18 1 0 -11.261028 1.483898 1.502019 19 6 0 -6.415669 0.028029 -0.294688 20 6 0 -5.146193 -0.007840 -0.188488 21 6 0 -9.553207 -1.111615 2.553255 22 1 0 -9.479461 -1.870375 3.348566 23 1 0 -10.625826 -0.902137 2.408147 24 6 0 -8.797616 0.165690 2.928077 25 1 0 -9.216227 0.627545 3.836579 26 1 0 -7.736993 -0.053223 3.134691 27 15 0 8.924219 -1.818430 -0.957476 28 15 0 8.827597 1.392605 -1.531320 29 6 0 10.193712 -3.036379 -0.457189 30 1 0 9.835180 -3.590776 0.422501 31 1 0 10.404799 -3.746057 -1.271439 32 1 0 11.119026 -2.509773 -0.181689 33 6 0 7.467898 -2.820167 -1.438097 34 1 0 7.746151 -3.596812 -2.166379 35 1 0 7.046637 -3.294671 -0.540024 36 1 0 6.699556 -2.164474 -1.871748 37 6 0 7.607950 2.671825 -2.000328 38 1 0 7.823080 3.078954 -2.999785 39 1 0 6.600232 2.232560 -1.987658 40 1 0 7.641547 3.486648 -1.262216 41 6 0 10.457423 2.218455 -1.665687 42 1 0 10.585199 2.683948 -2.654619 43 1 0 10.534738 2.991723 -0.887340 44 1 0 11.260824 1.486213 -1.499792 45 6 0 6.415660 0.027646 0.294841 46 6 0 5.146196 -0.008223 0.188581 47 6 0 9.553195 -1.107913 -2.554714 48 1 0 9.479626 -1.865516 -3.351145 49 1 0 10.625775 -0.898607 -2.409087 50 6 0 8.797629 0.169914 -2.927836 51 1 0 9.216343 0.633044 -3.835642 52 1 0 7.737041 -0.048753 -3.134887 53 6 0 8.064277 -1.166884 2.230972 54 6 0 8.061803 1.885180 1.653418 55 8 0 7.847585 2.888342 2.157788 56 8 0 7.845277 -1.907206 3.073806 57 6 0 -8.064318 -1.164240 -2.232176 58 6 0 -8.061282 1.887398 -1.650728 59 8 0 -11.371449 0.226714 -1.594534 60 8 0 -7.845385 -1.903709 -3.075775 61 8 0 -7.846775 2.891195 -2.153706 62 8 0 11.371883 0.223066 1.593809 63 74 0 8.463668 0.116886 0.658547 64 74 0 -8.463626 0.117820 -0.658335 65 7 0 10.279816 0.190477 1.208589 66 7 0 -10.279601 0.192895 -1.208826 67 6 0 3.845642 -0.034367 0.119280 68 6 0 -3.845644 -0.034074 -0.119274 69 6 0 -2.571960 -0.053343 -0.066133 70 6 0 -1.282292 -0.063496 -0.030338 71 6 0 2.571967 -0.053512 0.066050 72 6 0 1.282294 -0.063602 0.030168 73 6 0 0.000007 -0.067718 -0.000181 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3106.201726 Sum of electronic and thermal Energies= -3106.146546 Sum of electronic and thermal Enthalpies= -3106.145602 Sum of electronic and thermal Free Energies= -3106.301885 W1C12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.782706 1.802045 -0.891523 2 15 0 -9.526395 -1.370473 -1.562674 3 6 0 -11.086545 2.934962 -0.291933 4 1 0 -10.716781 3.476585 0.591197 5 1 0 -11.368997 3.661506 -1.068827 6 1 0 -11.969775 2.350421 0.003830 7 6 0 -8.396647 2.886238 -1.398633 8 1 0 -8.739348 3.661936 -2.099856 9 1 0 -7.968110 3.364005 -0.505666 10 1 0 -7.610471 2.279372 -1.869300 11 6 0 -8.260070 -2.568233 -2.116353 12 1 0 -8.496452 -2.958137 -3.117981 13 1 0 -7.278705 -2.073074 -2.129688 14 1 0 -8.219126 -3.404197 -1.402799 15 6 0 -11.113918 -2.280311 -1.637010 16 1 0 -11.261905 -2.737002 -2.627237 17 1 0 -11.114686 -3.067997 -0.869369 18 1 0 -11.946037 -1.594298 -1.422875 19 6 0 -7.063671 0.068789 0.257459 20 6 0 -5.797007 0.129387 0.188580 21 6 0 -10.444497 1.103148 -2.478719 22 1 0 -10.452036 1.886733 -3.252904 23 1 0 -11.494798 0.825874 -2.290731 24 6 0 -9.631347 -0.114842 -2.922818 25 1 0 -10.064075 -0.580751 -3.822505 26 1 0 -8.596652 0.172521 -3.171777 27 15 0 9.782965 1.801979 0.891508 28 15 0 9.526453 -1.370526 1.562620 29 6 0 11.086973 2.934653 0.291824 30 1 0 10.717287 3.476286 -0.591331 31 1 0 11.369573 3.661191 1.068670 32 1 0 11.970086 2.349930 -0.003930 33 6 0 8.397092 2.886394 1.398641 34 1 0 8.739921 3.662023 2.099879 35 1 0 7.968626 3.364253 0.505688 36 1 0 7.610821 2.279642 1.869297 37 6 0 8.260207 -2.568337 2.116373 38 1 0 8.496691 -2.958270 3.117965 39 1 0 7.278834 -2.073194 2.129820 40 1 0 8.219210 -3.404278 1.402795 41 6 0 11.114007 -2.280319 1.636826 42 1 0 11.262095 -2.736987 2.627049 43 1 0 11.114722 -3.068023 0.869203 44 1 0 11.946093 -1.594293 1.422603 45 6 0 7.063655 0.068990 -0.257210 46 6 0 5.796987 0.129499 -0.188308 47 6 0 10.444720 1.103011 2.478691 48 1 0 10.452327 1.886588 3.252881 49 1 0 11.494998 0.825660 2.290687 50 6 0 9.631482 -0.114923 2.922782 51 1 0 10.064170 -0.580872 3.822467 52 1 0 8.596803 0.172513 3.171728 53 6 0 8.786098 1.280263 -2.119859 54 6 0 8.446665 -1.905515 -1.520861 55 8 0 8.093474 -2.897981 -1.960171 56 8 0 8.633770 2.110537 -2.888750 57 6 0 -8.786118 1.280158 2.119958 58 6 0 -8.447099 -1.905725 1.520748 59 8 0 -11.771817 -0.761684 1.972177 60 8 0 -8.633712 2.110412 2.888853 61 8 0 -8.094138 -2.898291 1.960014 62 8 0 11.771532 -0.762119 -1.972372 63 74 0 9.099054 -0.139775 -0.638613 64 74 0 -9.099131 -0.139791 0.638630 65 7 0 10.793966 -0.493342 -1.408349 66 7 0 -10.794165 -0.493087 1.408218 67 6 0 4.487319 0.178011 -0.129044 68 6 0 -4.487342 0.177925 0.129280 69 6 0 -3.222399 0.213401 0.080845 70 6 0 -1.919456 0.236397 0.044793 71 6 0 3.222373 0.213493 -0.080695 72 6 0 1.919427 0.236499 -0.044740 73 6 0 -0.650911 0.248031 0.014342 74 6 0 0.650881 0.248092 -0.014347 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3144.245029 Sum of electronic and thermal Energies= -3144.189046 Sum of electronic and thermal Enthalpies= -3144.188102 Sum of electronic and thermal Free Energies= -3144.345516 W1C13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.187405 1.813969 -0.970200 2 15 0 -10.093518 -1.401348 -1.526067 3 6 0 -11.461847 3.036026 -0.492183 4 1 0 -11.112483 3.595618 0.387886 5 1 0 -11.664389 3.740493 -1.313064 6 1 0 -12.389658 2.510719 -0.222670 7 6 0 -8.725432 2.812512 -1.440438 8 1 0 -8.994933 3.586175 -2.175141 9 1 0 -8.312906 3.290258 -0.540018 10 1 0 -7.953200 2.153888 -1.862554 11 6 0 -8.872520 -2.686007 -1.976735 12 1 0 -9.076254 -3.095799 -2.977495 13 1 0 -7.863713 -2.249780 -1.952319 14 1 0 -8.917745 -3.497922 -1.236055 15 6 0 -11.723866 -2.223608 -1.678453 16 1 0 -11.841429 -2.690800 -2.667853 17 1 0 -11.812309 -2.994944 -0.899383 18 1 0 -12.527451 -1.489234 -1.523143 19 6 0 -7.699531 -0.035034 0.290820 20 6 0 -6.432506 -0.005194 0.176619 21 6 0 -10.799552 1.096814 -2.571446 22 1 0 -10.714881 1.849578 -3.371390 23 1 0 -11.874251 0.890831 -2.436961 24 6 0 -10.043663 -0.185491 -2.928852 25 1 0 -10.452641 -0.651747 -3.839499 26 1 0 -8.979837 0.028851 -3.123578 27 15 0 10.187250 1.812892 0.972089 28 15 0 10.093262 -1.403052 1.524494 29 6 0 11.461736 3.035406 0.495340 30 1 0 11.112268 3.596114 -0.383977 31 1 0 11.664533 3.738845 1.317038 32 1 0 12.389423 2.510308 0.224994 33 6 0 8.725366 2.810996 1.443522 34 1 0 8.994908 3.583587 2.179338 35 1 0 8.313041 3.290083 0.543721 36 1 0 7.952960 2.151920 1.864611 37 6 0 8.872025 -2.688006 1.973670 38 1 0 9.075617 -3.098976 2.973976 39 1 0 7.863291 -2.251587 1.949689 40 1 0 8.917157 -3.499089 1.232071 41 6 0 11.723453 -2.225764 1.676063 42 1 0 11.841144 -2.693583 2.665150 43 1 0 11.811483 -2.996658 0.896504 44 1 0 12.527185 -1.491509 1.520962 45 6 0 7.699570 -0.034518 -0.290997 46 6 0 6.432567 -0.004675 -0.176584 47 6 0 10.799428 1.093964 2.572526 48 1 0 10.714835 1.845862 3.373292 49 1 0 11.874113 0.888067 2.437782 50 6 0 10.043465 -0.188680 2.928561 51 1 0 10.452386 -0.655915 3.838731 52 1 0 8.979641 0.025507 3.123462 53 6 0 9.370978 1.181370 -2.224924 54 6 0 9.358907 -1.862515 -1.688889 55 8 0 9.147910 -2.855076 -2.215799 56 8 0 9.161724 1.929563 -3.063796 57 6 0 -9.371043 1.179554 2.225672 58 6 0 -9.358391 -1.864147 1.686859 59 8 0 -12.685154 -0.228081 1.512481 60 8 0 -9.161931 1.927210 3.065058 61 8 0 -9.147175 -2.857198 2.212755 62 8 0 12.685587 -0.225079 -1.511726 63 74 0 9.753551 -0.113466 -0.659234 64 74 0 -9.753496 -0.114137 0.658999 65 7 0 11.579055 -0.187760 -1.167190 66 7 0 -11.578824 -0.189641 1.167448 67 6 0 5.129641 0.018487 -0.105436 68 6 0 -5.129575 0.018027 0.105668 69 6 0 -3.858059 0.036222 0.055822 70 6 0 -2.565455 0.047910 0.028324 71 6 0 3.858136 0.036509 -0.055342 72 6 0 2.565531 0.048003 -0.027653 73 6 0 1.286016 0.055380 -0.010295 74 6 0 -1.285937 0.055358 0.010963 75 6 0 0.000038 0.057369 0.000301 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3182.306769 Sum of electronic and thermal Energies= -3182.249640 Sum of electronic and thermal Enthalpies= -3182.248696 Sum of electronic and thermal Free Energies= -3182.410468 W1C14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.043524 1.614991 -1.227449 2 15 0 -10.956538 -1.635669 -1.244710 3 6 0 -12.208652 2.962203 -0.813386 4 1 0 -11.731937 3.638514 -0.088674 5 1 0 -12.489590 3.533346 -1.711176 6 1 0 -13.110673 2.537227 -0.349827 7 6 0 -9.631415 2.440625 -2.051832 8 1 0 -9.976571 3.078170 -2.879710 9 1 0 -9.095463 3.054997 -1.313931 10 1 0 -8.933455 1.681260 -2.431601 11 6 0 -9.725545 -2.930897 -1.634422 12 1 0 -10.024886 -3.507418 -2.522681 13 1 0 -8.748461 -2.457904 -1.807872 14 1 0 -9.634999 -3.610408 -0.774349 15 6 0 -12.540241 -2.531046 -1.032517 16 1 0 -12.756502 -3.164473 -1.906026 17 1 0 -12.478303 -3.161177 -0.133189 18 1 0 -13.359422 -1.811638 -0.890162 19 6 0 -8.351760 0.016713 0.193983 20 6 0 -11.879699 0.648306 -2.572002 21 1 0 -11.934122 1.256704 -3.488865 22 1 0 -12.915839 0.471684 -2.239349 23 6 0 -11.154781 -0.676105 -2.821754 24 1 0 -11.686102 -1.292192 -3.564532 25 1 0 -10.140172 -0.498688 -3.214412 26 15 0 11.043533 1.615356 1.226839 27 15 0 10.956971 -1.635296 1.244898 28 6 0 12.208630 2.962466 0.812347 29 1 0 11.731886 3.638560 0.087453 30 1 0 12.489580 3.533869 1.709967 31 1 0 13.110648 2.537375 0.348888 32 6 0 9.631434 2.441216 2.051016 33 1 0 9.976631 3.079274 2.878481 34 1 0 9.095235 3.055085 1.312873 35 1 0 8.933680 1.681936 2.431337 36 6 0 9.726339 -2.930758 1.634967 37 1 0 10.025898 -3.507013 2.523323 38 1 0 8.749145 -2.457980 1.808392 39 1 0 9.635905 -3.610466 0.775038 40 6 0 12.540898 -2.530301 1.032829 41 1 0 12.757380 -3.163460 1.906477 42 1 0 12.479075 -3.160661 0.133654 43 1 0 13.359873 -1.810700 0.890251 44 6 0 8.351775 0.016474 -0.193613 45 6 0 11.879786 0.649100 2.571664 46 1 0 11.934108 1.257726 3.488381 47 1 0 12.915961 0.472523 2.239089 48 6 0 11.155039 -0.675341 2.821720 49 1 0 11.686427 -1.291181 3.564658 50 1 0 10.140392 -0.497971 3.214304 51 6 0 9.894780 1.627954 -1.829800 52 6 0 9.848905 -1.621376 -1.826481 53 8 0 9.567906 -2.548940 -2.430430 54 8 0 9.638085 2.561408 -2.435619 55 6 0 -9.895337 1.628516 1.829336 56 6 0 -9.849081 -1.620918 1.826804 57 8 0 -13.052823 -0.026759 2.128420 58 8 0 -9.638884 2.562185 2.434925 59 8 0 -9.568119 -2.548312 2.431032 60 8 0 13.052396 -0.026925 -2.129149 61 74 0 10.387987 -0.002028 -0.644731 62 74 0 -10.388077 -0.001859 0.644608 63 7 0 12.074826 -0.018731 -1.502945 64 7 0 -12.075101 -0.018550 1.502451 65 6 0 4.508769 0.036049 -0.014343 66 6 0 -4.508718 0.036376 0.015425 67 6 0 -3.205323 0.040157 -0.000752 68 6 0 -1.936088 0.042770 -0.005595 69 6 0 3.205374 0.039987 0.001833 70 6 0 1.936139 0.042727 0.006656 71 6 0 -0.635061 0.044078 -0.002270 72 6 0 0.635112 0.044071 0.003348 73 6 0 -7.085209 0.023994 0.111799 74 6 0 -5.774190 0.030833 0.053534 75 6 0 7.085245 0.023681 -0.111092 76 6 0 5.774238 0.030396 -0.052519 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3220.349467 Sum of electronic and thermal Energies= -3220.291751 Sum of electronic and thermal Enthalpies= -3220.290807 Sum of electronic and thermal Free Energies= -3220.452032 W1C15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.451656 1.804120 -0.990404 2 15 0 -11.357566 -1.418711 -1.510698 3 6 0 -12.731234 3.031291 -0.539187 4 1 0 -12.389955 3.601534 0.337181 5 1 0 -12.927682 3.725532 -1.370167 6 1 0 -13.660317 2.507650 -0.270837 7 6 0 -9.986071 2.798202 -1.458886 8 1 0 -10.248814 3.563210 -2.204998 9 1 0 -9.581982 3.286262 -0.560168 10 1 0 -9.209591 2.134979 -1.865681 11 6 0 -10.133606 -2.708688 -1.937888 12 1 0 -10.326619 -3.126446 -2.937484 13 1 0 -9.124598 -2.273500 -1.905399 14 1 0 -10.188076 -3.514142 -1.190823 15 6 0 -12.986908 -2.241423 -1.673625 16 1 0 -13.095812 -2.714949 -2.660998 17 1 0 -13.082854 -3.007534 -0.890293 18 1 0 -13.791651 -1.505939 -1.529989 19 6 0 -8.982656 -0.038039 0.287875 20 6 0 -12.049519 1.070047 -2.589641 21 1 0 -11.957252 1.813535 -3.397418 22 1 0 -13.125467 0.866075 -2.462202 23 6 0 -11.292028 -0.217160 -2.925935 24 1 0 -11.692018 -0.692027 -3.836130 25 1 0 -10.225758 -0.006357 -3.111094 26 15 0 11.452607 1.810985 0.977692 27 15 0 11.359127 -1.407851 1.520514 28 6 0 12.732108 3.034977 0.517645 29 1 0 12.390916 3.598638 -0.363014 30 1 0 12.928162 3.735404 1.343508 31 1 0 13.661423 2.509637 0.253442 32 6 0 9.987069 2.808488 1.439096 33 1 0 10.249974 3.578913 2.179555 34 1 0 9.582824 3.289989 0.536913 35 1 0 9.210664 2.148272 1.850894 36 6 0 10.136260 -2.695762 1.956978 37 1 0 10.329639 -3.106214 2.959526 38 1 0 9.126910 -2.261619 1.921363 39 1 0 10.191359 -3.506493 1.215685 40 6 0 12.989135 -2.228135 1.688884 41 1 0 13.098373 -2.694998 2.679390 42 1 0 13.085766 -2.999348 0.910665 43 1 0 13.793296 -1.492970 1.540441 44 6 0 8.982554 -0.040175 -0.286661 45 6 0 12.050324 1.088431 2.582226 46 1 0 11.957638 1.837554 3.384724 47 1 0 13.126361 0.883818 2.456540 48 6 0 11.293081 -0.196603 2.927336 49 1 0 11.693099 -0.665049 3.840837 50 1 0 10.226728 0.015121 3.110908 51 6 0 10.673831 1.188556 -2.224433 52 6 0 10.652765 -1.845845 -1.716627 53 8 0 10.444502 -2.829791 -2.261110 54 8 0 10.473320 1.941309 -3.061849 55 6 0 -10.675103 1.202744 2.217561 56 6 0 -10.654930 -1.834102 1.729658 57 8 0 -13.995362 -0.216915 1.431242 58 8 0 -10.475007 1.960329 3.050706 59 8 0 -10.447628 -2.814545 2.280814 60 8 0 13.993257 -0.230071 -1.435873 61 74 0 11.041263 -0.111618 -0.661128 62 74 0 -11.041592 -0.106980 0.662005 63 7 0 12.874509 -0.188097 -1.130093 64 7 0 -12.875707 -0.178720 1.128201 65 6 0 5.143808 0.020944 -0.032361 66 6 0 -5.143939 0.021699 0.033122 67 6 0 -3.848962 0.032877 0.007367 68 6 0 -2.571762 0.040990 -0.004192 69 6 0 3.848853 0.032187 -0.006570 70 6 0 2.571632 0.040439 0.004909 71 6 0 1.282914 0.045001 0.004800 72 6 0 -1.283021 0.045318 -0.004151 73 6 0 -0.000064 0.046802 0.000290 74 6 0 -7.718211 -0.013962 0.162644 75 6 0 -6.413443 0.005703 0.085289 76 6 0 7.718078 -0.015422 -0.161717 77 6 0 6.413327 0.004746 -0.084551 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3258.411254 Sum of electronic and thermal Energies= -3258.352187 Sum of electronic and thermal Enthalpies= -3258.351242 Sum of electronic and thermal Free Energies= -3258.518650 W1C16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -12.164205 -1.419001 1.450835 2 15 0 -11.949771 1.808955 1.098006 3 6 0 -13.489680 -2.672140 1.317049 4 1 0 -13.175715 -3.453260 0.609297 5 1 0 -13.702982 -3.132272 2.293736 6 1 0 -14.402303 -2.198193 0.927039 7 6 0 -10.731954 -2.308485 2.166821 8 1 0 -11.016403 -2.842021 3.086247 9 1 0 -10.350029 -3.027485 1.427612 10 1 0 -9.930252 -1.589181 2.385554 11 6 0 -10.684202 3.127061 1.166149 12 1 0 -10.853411 3.796602 2.022844 13 1 0 -9.689607 2.665144 1.242327 14 1 0 -10.725173 3.711148 0.235062 15 6 0 -13.553598 2.690101 1.013226 16 1 0 -13.650493 3.418872 1.832074 17 1 0 -13.623511 3.214469 0.049073 18 1 0 -14.378887 1.965515 1.067052 19 6 0 -9.577060 -0.067741 -0.295685 20 6 0 -8.311605 -0.090066 -0.222585 21 6 0 -12.728917 -0.269427 2.795639 22 1 0 -12.660262 -0.776451 3.771217 23 1 0 -13.797223 -0.068035 2.612446 24 6 0 -11.922400 1.031408 2.782811 25 1 0 -12.303150 1.747436 3.528590 26 1 0 -10.864596 0.839349 3.026898 27 15 0 12.058933 1.344255 -1.582023 28 15 0 11.423466 1.329341 1.621436 29 6 0 13.595068 1.414739 -2.572260 30 1 0 13.614247 0.563526 -3.268812 31 1 0 13.654300 2.351576 -3.146655 32 1 0 14.465302 1.336557 -1.904601 33 6 0 10.702345 1.537611 -2.795853 34 1 0 10.864864 2.421835 -3.430229 35 1 0 10.654055 0.638861 -3.427931 36 1 0 9.746235 1.631088 -2.262363 37 6 0 10.056806 1.276219 2.834954 38 1 0 9.987576 2.226407 3.385977 39 1 0 9.111435 1.079833 2.311214 40 1 0 10.240584 0.457159 3.545407 41 6 0 12.897390 1.776882 2.612210 42 1 0 12.715375 2.699146 3.184060 43 1 0 13.127670 0.959317 3.310854 44 1 0 13.769607 1.918043 1.958660 45 6 0 9.694563 -0.500595 -0.131917 46 6 0 8.428109 -0.432009 -0.096056 47 6 0 12.049948 2.919092 -0.594768 48 1 0 11.803642 3.766400 -1.254287 49 1 0 13.081700 3.076222 -0.240288 50 6 0 11.079155 2.827870 0.585076 51 1 0 11.131162 3.730261 1.215230 52 1 0 10.038847 2.733417 0.232813 53 6 0 12.065811 -1.816291 -1.666235 54 6 0 11.331241 -2.292255 1.203406 55 8 0 11.089712 -3.203948 1.845674 56 8 0 12.242770 -2.394596 -2.635658 57 6 0 -11.281992 -1.786392 -1.701025 58 6 0 -11.173292 1.394268 -2.062647 59 8 0 -14.470374 -0.105389 -1.782566 60 8 0 -11.090485 -2.776723 -2.237595 61 8 0 -10.926251 2.227425 -2.804425 62 8 0 14.584941 -0.721648 1.168799 63 74 0 11.767979 -0.640615 0.016445 64 74 0 -11.641115 -0.041271 -0.641684 65 7 0 13.544861 -0.709684 0.649110 66 7 0 -13.414360 -0.069118 -1.300684 67 6 0 7.115922 -0.380131 -0.075990 68 6 0 -6.999377 -0.113688 -0.163416 69 6 0 -5.735430 -0.134755 -0.115495 70 6 0 -4.431634 -0.155684 -0.083279 71 6 0 5.851263 -0.338070 -0.061708 72 6 0 4.547548 -0.304410 -0.048523 73 6 0 3.279018 -0.277990 -0.039837 74 6 0 1.978064 -0.254510 -0.034221 75 6 0 0.707891 -0.233589 -0.032939 76 6 0 -0.592187 -0.213810 -0.036525 77 6 0 -1.862318 -0.195100 -0.045230 78 6 0 -3.163321 -0.175501 -0.060324 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3296.454634 Sum of electronic and thermal Energies= -3296.394912 Sum of electronic and thermal Enthalpies= -3296.393968 Sum of electronic and thermal Free Energies= -3296.562065 W1C17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.715597 1.795822 0.998451 2 15 0 12.613017 -1.431880 1.502211 3 6 0 14.001234 3.023617 0.565899 4 1 0 13.667734 3.600209 -0.309294 5 1 0 14.193602 3.711882 1.402773 6 1 0 14.930544 2.498921 0.300395 7 6 0 11.248349 2.789930 1.461588 8 1 0 11.506636 3.550344 2.213924 9 1 0 10.851728 3.283468 0.562528 10 1 0 10.467574 2.125791 1.858487 11 6 0 11.378710 -2.717152 1.914024 12 1 0 11.559696 -3.138616 2.914331 13 1 0 10.372253 -2.276861 1.872735 14 1 0 11.436427 -3.520695 1.165161 15 6 0 14.236163 -2.263988 1.679752 16 1 0 14.335959 -2.734940 2.669321 17 1 0 14.332197 -3.033287 0.899532 18 1 0 15.046420 -1.534183 1.538218 19 6 0 10.264723 -0.038444 -0.291685 20 6 0 13.300170 1.052159 2.598330 21 1 0 13.203917 1.791176 3.409779 22 1 0 14.376536 0.846769 2.476691 23 6 0 12.538361 -0.235705 2.922410 24 1 0 12.929815 -0.714883 3.834052 25 1 0 11.470716 -0.024375 3.099054 26 6 0 11.980479 1.203717 -2.223514 27 6 0 11.957283 -1.822203 -1.756903 28 8 0 15.305168 -0.199544 -1.338835 29 8 0 11.790275 1.961892 -3.058842 30 8 0 11.758459 -2.796265 -2.322876 31 74 0 12.328606 -0.107118 -0.665891 32 7 0 14.172461 -0.170112 -1.083051 33 6 0 6.429156 0.026513 -0.012133 34 6 0 5.132237 0.039572 0.017304 35 6 0 3.857027 0.049607 0.029713 36 6 0 -0.000090 0.061356 0.001094 37 6 0 1.285480 0.060262 0.016347 38 6 0 2.566010 0.056218 0.027012 39 6 0 9.002828 -0.012680 -0.155984 40 6 0 7.696725 0.008882 -0.070143 41 15 0 -12.714427 1.795758 -0.999060 42 15 0 -12.611180 -1.432199 -1.502420 43 6 0 -14.000233 3.023738 -0.567556 44 1 0 -13.667349 3.600277 0.307901 45 1 0 -14.191879 3.712030 -1.404573 46 1 0 -14.929786 2.499114 -0.302770 47 6 0 -11.246767 2.789648 -1.461319 48 1 0 -11.504397 3.549799 -2.214145 49 1 0 -10.850898 3.283515 -0.562109 50 1 0 -10.465663 2.125357 -1.857306 51 6 0 -11.376179 -2.717016 -1.913619 52 1 0 -11.556302 -3.138200 -2.914202 53 1 0 -10.369875 -2.276461 -1.871463 54 1 0 -11.434234 -3.520839 -1.165084 55 6 0 -14.233877 -2.264947 -1.681013 56 1 0 -14.333325 -2.735021 -2.671034 57 1 0 -14.329550 -3.035067 -0.901550 58 1 0 -15.044560 -1.535752 -1.538806 59 6 0 -10.264969 -0.038853 0.292903 60 6 0 -13.298004 1.051843 -2.599159 61 1 0 -13.201336 1.790747 -3.410666 62 1 0 -14.374423 0.846396 -2.478130 63 6 0 -12.535890 -0.235975 -2.922635 64 1 0 -12.926711 -0.715261 -3.834491 65 1 0 -11.468151 -0.024548 -3.098623 66 6 0 -11.983297 1.204648 2.223225 67 6 0 -11.958859 -1.821112 1.758659 68 8 0 -15.307086 -0.200650 1.332436 69 8 0 -11.794438 1.963403 3.058338 70 8 0 -11.760512 -2.794496 2.325959 71 74 0 -12.329150 -0.106975 0.665778 72 7 0 -14.173734 -0.170550 1.079542 73 6 0 -1.285670 0.060020 -0.014149 74 6 0 -7.696915 0.007946 0.071869 75 6 0 -6.429346 0.025599 0.014065 76 6 0 -5.132415 0.038778 -0.015244 77 6 0 -2.566189 0.055750 -0.024821 78 6 0 -3.857215 0.048959 -0.027572 79 6 0 -9.003048 -0.013445 0.157443 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3334.515264 Sum of electronic and thermal Energies= -3334.454267 Sum of electronic and thermal Enthalpies= -3334.453323 Sum of electronic and thermal Free Energies= -3334.626639 W1CC in triplet: W1C4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.579120 -1.620016 1.219746 2 15 0 -4.502394 1.643818 1.179901 3 6 0 -5.733268 -2.977307 0.814271 4 1 0 -5.244495 -3.672649 0.116032 5 1 0 -6.027828 -3.526089 1.721614 6 1 0 -6.629456 -2.566383 0.327121 7 6 0 -3.165457 -2.414696 2.068362 8 1 0 -3.514645 -3.031562 2.910106 9 1 0 -2.625251 -3.047867 1.349836 10 1 0 -2.472173 -1.643213 2.431044 11 6 0 -3.271307 2.943847 1.547978 12 1 0 -3.576710 3.533376 2.425581 13 1 0 -2.295941 2.472682 1.734698 14 1 0 -3.180218 3.611764 0.678958 15 6 0 -6.086357 2.526329 0.931447 16 1 0 -6.312888 3.174087 1.791755 17 1 0 -6.019583 3.142289 0.022591 18 1 0 -6.902745 1.802299 0.796011 19 6 0 -1.862443 -0.029469 -0.152114 20 6 0 -0.613054 -0.038150 0.006052 21 6 0 -5.432321 -0.622478 2.527812 22 1 0 -5.499520 -1.214823 3.454279 23 1 0 -6.464184 -0.452515 2.179227 24 6 0 -4.707990 0.704043 2.764558 25 1 0 -5.245549 1.330050 3.494420 26 1 0 -3.696270 0.533293 3.167013 27 15 0 4.525079 -1.562063 -1.260805 28 15 0 4.030921 1.664273 -1.230555 29 6 0 6.018037 -2.609283 -1.136533 30 1 0 5.896391 -3.323652 -0.308941 31 1 0 6.182314 -3.168017 -2.070281 32 1 0 6.894371 -1.978630 -0.927921 33 6 0 3.156209 -2.707642 -1.660604 34 1 0 3.401353 -3.312992 -2.546151 35 1 0 2.978783 -3.373762 -0.803644 36 1 0 2.238785 -2.130796 -1.842081 37 6 0 2.700834 2.916672 -1.283377 38 1 0 2.763149 3.505031 -2.211491 39 1 0 1.727479 2.411421 -1.221656 40 1 0 2.805836 3.590210 -0.420421 41 6 0 5.584272 2.607304 -1.438497 42 1 0 5.533324 3.238756 -2.338199 43 1 0 5.745884 3.246637 -0.558309 44 1 0 6.440506 1.923445 -1.523977 45 6 0 1.959108 -0.090726 0.347488 46 6 0 0.712403 -0.058367 0.175340 47 6 0 4.769532 -0.535633 -2.787497 48 1 0 4.606933 -1.164917 -3.676920 49 1 0 5.827997 -0.228791 -2.802722 50 6 0 3.845499 0.684946 -2.790581 51 1 0 4.046557 1.334618 -3.657341 52 1 0 2.788145 0.379587 -2.847398 53 6 0 4.107694 -1.781496 1.818494 54 6 0 3.443642 1.107319 2.414802 55 8 0 3.124084 1.689322 3.339180 56 8 0 4.170180 -2.793471 2.337999 57 6 0 -3.412304 -1.723258 -1.797370 58 6 0 -3.365779 1.611662 -1.860135 59 8 0 -6.530823 -0.026408 -2.212223 60 8 0 -3.163028 -2.684609 -2.356390 61 8 0 -3.087624 2.541676 -2.457535 62 8 0 6.842311 1.014022 1.251542 63 74 0 4.022111 0.000916 0.726659 64 74 0 -3.895271 -0.027309 -0.675357 65 7 0 5.796098 0.550365 1.062470 66 7 0 -5.567001 -0.026922 -1.568671 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2839.822331 Sum of electronic and thermal Energies= -2839.773856 Sum of electronic and thermal Enthalpies= -2839.772911 Sum of electronic and thermal Free Energies= -2839.911236 W1C5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.296031 1.626430 1.177250 2 15 0 5.225157 -1.630267 1.198416 3 6 0 6.443708 2.975847 0.727812 4 1 0 5.946914 3.651920 0.016515 5 1 0 6.744582 3.547650 1.618730 6 1 0 7.336711 2.555226 0.243281 7 6 0 3.896411 2.442215 2.030301 8 1 0 4.259039 3.080108 2.850447 9 1 0 3.343463 3.056930 1.305420 10 1 0 3.209978 1.680222 2.425174 11 6 0 4.009880 -2.933103 1.607162 12 1 0 4.334038 -3.506961 2.488384 13 1 0 3.033536 -2.467472 1.802378 14 1 0 3.908671 -3.614265 0.749664 15 6 0 6.810129 -2.508151 0.938710 16 1 0 7.053004 -3.142919 1.804227 17 1 0 6.732560 -3.136683 0.039382 18 1 0 7.620324 -1.781819 0.780579 19 6 0 2.571699 0.012398 -0.205641 20 6 0 1.292157 0.013000 -0.104148 21 6 0 6.169232 0.658191 2.494303 22 1 0 6.246819 1.268399 3.408246 23 1 0 7.196818 0.484052 2.135265 24 6 0 5.452055 -0.665656 2.765121 25 1 0 6.001784 -1.278201 3.497348 26 1 0 4.446030 -0.490012 3.179747 27 15 0 -5.296093 1.626658 -1.176885 28 15 0 -5.225179 -1.630044 -1.198697 29 6 0 -6.443911 2.975877 -0.727196 30 1 0 -5.947234 3.651821 -0.015697 31 1 0 -6.744752 3.547871 -1.618003 32 1 0 -7.336926 2.555074 -0.242843 33 6 0 -3.896503 2.442765 -2.029673 34 1 0 -4.259175 3.080954 -2.849568 35 1 0 -3.343535 3.057218 -1.304586 36 1 0 -3.210086 1.680919 -2.424854 37 6 0 -4.009968 -2.932884 -1.607624 38 1 0 -4.334106 -3.506512 -2.489004 39 1 0 -3.033572 -2.467286 -1.802661 40 1 0 -3.908883 -3.614249 -0.750274 41 6 0 -6.810231 -2.507839 -0.939218 42 1 0 -7.053116 -3.142440 -1.804855 43 1 0 -6.732758 -3.136520 -0.039987 44 1 0 -7.620364 -1.781457 -0.780999 45 6 0 -2.571708 0.012422 0.205306 46 6 0 -1.292215 0.013048 0.103634 47 6 0 -6.169153 0.658658 -2.494216 48 1 0 -6.246673 1.269042 -3.408048 49 1 0 -7.196772 0.484420 -2.135315 50 6 0 -5.451917 -0.665120 -2.765228 51 1 0 -6.001554 -1.277529 -3.497640 52 1 0 -4.445846 -0.489378 -3.179700 53 6 0 -0.000011 0.013087 -0.000264 54 6 0 -4.084584 1.673697 1.827940 55 6 0 -4.052379 -1.666367 1.817170 56 8 0 -3.778584 -2.612724 2.390607 57 8 0 -3.827576 2.621245 2.407094 58 6 0 4.084547 1.673962 -1.827716 59 6 0 4.052568 -1.666031 -1.817466 60 8 0 7.180737 -0.015442 -2.290218 61 8 0 3.827488 2.621535 -2.406811 62 8 0 3.778916 -2.612380 -2.390989 63 8 0 -7.180606 -0.016154 2.290399 64 74 0 -4.575518 0.002679 0.676145 65 74 0 4.575515 0.002834 -0.676119 66 7 0 -6.240024 -0.009276 1.612144 67 7 0 6.240128 -0.008791 -1.611994 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2877.861066 Sum of electronic and thermal Energies= -2877.811346 Sum of electronic and thermal Enthalpies= -2877.810402 Sum of electronic and thermal Free Energies= -2877.951875 W1C6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.765753 -1.258398 1.595465 2 15 0 -5.292598 1.890017 0.866806 3 6 0 -7.235634 -2.336669 1.728778 4 1 0 -7.103368 -3.216187 1.081468 5 1 0 -7.380138 -2.673983 2.766223 6 1 0 -8.127909 -1.788052 1.394162 7 6 0 -4.368762 -2.257425 2.223544 8 1 0 -4.596728 -2.663824 3.220281 9 1 0 -4.174939 -3.086940 1.527991 10 1 0 -3.465676 -1.633406 2.270020 11 6 0 -3.960577 3.120042 0.637760 12 1 0 -4.015787 3.898540 1.413953 13 1 0 -2.988018 2.611296 0.683277 14 1 0 -4.068027 3.587655 -0.351831 15 6 0 -6.842763 2.861659 0.878658 16 1 0 -6.791099 3.663524 1.630377 17 1 0 -7.000709 3.308276 -0.113936 18 1 0 -7.701240 2.211541 1.098815 19 6 0 -3.240584 -0.170810 -0.327520 20 6 0 -1.990135 -0.112153 -0.192018 21 6 0 -6.020972 0.077230 2.859472 22 1 0 -5.867474 -0.339695 3.867570 23 1 0 -7.078727 0.379779 2.794097 24 6 0 -5.095554 1.267603 2.599048 25 1 0 -5.289480 2.087970 3.308448 26 1 0 -4.038023 0.978547 2.711805 27 15 0 5.789615 -1.479238 -1.405303 28 15 0 5.637397 1.763367 -1.065031 29 6 0 7.067885 -2.772310 -1.222488 30 1 0 6.700791 -3.552007 -0.539029 31 1 0 7.307702 -3.228877 -2.194739 32 1 0 7.978110 -2.331136 -0.790503 33 6 0 4.344371 -2.311696 -2.159051 34 1 0 4.636849 -2.847992 -3.074360 35 1 0 3.919716 -3.023642 -1.436641 36 1 0 3.574850 -1.562804 -2.391926 37 6 0 4.391534 3.096226 -1.165795 38 1 0 4.591312 3.755577 -2.023783 39 1 0 3.393045 2.646973 -1.262196 40 1 0 4.421612 3.689996 -0.240426 41 6 0 7.253177 2.611848 -0.922687 42 1 0 7.390968 3.335889 -1.739869 43 1 0 7.301586 3.139882 0.040911 44 1 0 8.066839 1.872658 -0.948398 45 6 0 3.161740 -0.039873 0.261765 46 6 0 1.907279 -0.040249 0.150609 47 6 0 6.432581 -0.339467 -2.719290 48 1 0 6.393382 -0.848122 -3.695606 49 1 0 7.496406 -0.159770 -2.493299 50 6 0 5.649361 0.974667 -2.741477 51 1 0 6.069211 1.679336 -3.476960 52 1 0 4.597015 0.801915 -3.019915 53 6 0 4.774582 -1.834606 1.721426 54 6 0 4.828929 1.468014 2.016998 55 8 0 4.632713 2.359724 2.699020 56 8 0 4.535015 -2.815534 2.248925 57 6 0 -5.425951 -2.117454 -1.392101 58 6 0 -4.742704 0.614979 -2.556406 59 8 0 -8.130055 0.732289 -1.410483 60 8 0 -5.508368 -3.212411 -1.696321 61 8 0 -4.431256 1.017978 -3.574356 62 8 0 7.993012 -0.305984 1.930026 63 74 0 5.224138 -0.081758 0.671363 64 74 0 -5.310704 -0.151217 -0.688669 65 7 0 6.966320 -0.201321 1.401323 66 7 0 -7.084836 0.317166 -1.123914 67 6 0 0.581383 -0.053497 0.036941 68 6 0 -0.665016 -0.074119 -0.071280 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2915.931633 Sum of electronic and thermal Energies= -2915.880948 Sum of electronic and thermal Enthalpies= -2915.880004 Sum of electronic and thermal Free Energies= -2916.025612 W1C7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.555205 -1.623596 -1.205153 2 15 0 6.480346 1.632761 -1.220843 3 6 0 7.710380 -2.974961 -0.780837 4 1 0 7.225320 -3.652726 -0.063054 5 1 0 7.996495 -3.544453 -1.678047 6 1 0 8.610796 -2.555191 -0.309395 7 6 0 5.139348 -2.435829 -2.034321 8 1 0 5.484581 -3.070887 -2.864082 9 1 0 4.599270 -3.052174 -1.301132 10 1 0 4.446255 -1.671209 -2.412153 11 6 0 5.252458 2.930596 -1.607731 12 1 0 5.557256 3.506731 -2.494370 13 1 0 4.274695 2.460669 -1.785052 14 1 0 5.162976 3.610493 -0.747894 15 6 0 8.066424 2.517817 -0.992384 16 1 0 8.291863 3.151444 -1.863425 17 1 0 8.001893 3.147896 -0.093137 18 1 0 8.881594 1.794562 -0.846220 19 6 0 3.857314 -0.013493 0.218490 20 6 0 2.583140 -0.015014 0.135443 21 6 0 7.404275 -0.653988 -2.537441 22 1 0 7.465521 -1.262668 -3.453661 23 1 0 8.438055 -0.479596 -2.196653 24 6 0 6.681924 0.670248 -2.793244 25 1 0 7.218272 1.284323 -3.534053 26 1 0 5.668917 0.494512 -3.190518 27 15 0 -6.555432 -1.623527 1.205126 28 15 0 -6.480363 1.632822 1.220731 29 6 0 -7.710626 -2.974852 0.780736 30 1 0 -7.225520 -3.652678 0.063041 31 1 0 -7.996869 -3.544286 1.677942 32 1 0 -8.610972 -2.555063 0.309177 33 6 0 -5.139718 -2.435801 2.034495 34 1 0 -5.485072 -3.070692 2.864334 35 1 0 -4.599685 -3.052331 1.301427 36 1 0 -4.446546 -1.671210 2.412240 37 6 0 -5.252378 2.930540 1.607703 38 1 0 -5.557179 3.506715 2.494316 39 1 0 -4.274678 2.460511 1.785097 40 1 0 -5.162763 3.610420 0.747866 41 6 0 -8.066332 2.518018 0.992068 42 1 0 -8.291794 3.151727 1.863042 43 1 0 -8.001659 3.148024 0.092780 44 1 0 -8.881554 1.794827 0.845879 45 6 0 -3.857284 -0.013524 -0.218343 46 6 0 -2.583122 -0.015110 -0.135106 47 6 0 -7.404612 -0.653824 2.537276 48 1 0 -7.466009 -1.262475 3.453505 49 1 0 -8.438338 -0.479373 2.196357 50 6 0 -6.682204 0.670372 2.793135 51 1 0 -7.218606 1.284502 3.533858 52 1 0 -5.669261 0.494575 3.190545 53 6 0 -5.401895 -1.667539 -1.829207 54 6 0 -5.368516 1.654573 -1.824937 55 8 0 -5.103325 2.596579 -2.409732 56 8 0 -5.153807 -2.612849 -2.416195 57 6 0 5.401975 -1.667427 1.829332 58 6 0 5.368756 1.654637 1.824955 59 8 0 8.524098 0.012617 2.201632 60 8 0 5.153859 -2.612696 2.416375 61 8 0 5.103678 2.596699 2.409710 62 8 0 -8.523899 0.012737 -2.201859 63 74 0 -5.880038 -0.003425 -0.664779 64 74 0 5.880101 -0.003403 0.664780 65 7 0 -7.561871 0.007287 -1.553628 66 7 0 7.562006 0.007228 1.553497 67 6 0 -1.281542 -0.016210 -0.062860 68 6 0 1.281552 -0.016161 0.063330 69 6 0 0.000004 -0.016880 0.000271 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2953.971625 Sum of electronic and thermal Energies= -2953.920094 Sum of electronic and thermal Enthalpies= -2953.919149 Sum of electronic and thermal Free Energies= -2954.065103 W1C8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.016584 1.662256 -1.187863 2 15 0 -6.476822 -1.552335 -1.380065 3 6 0 -8.535645 2.674665 -1.088187 4 1 0 -8.483253 3.324092 -0.201880 5 1 0 -8.649004 3.301463 -1.985580 6 1 0 -9.410886 2.016678 -0.987208 7 6 0 -5.649768 2.858177 -1.405763 8 1 0 -5.852606 3.533269 -2.250611 9 1 0 -5.536957 3.450431 -0.485898 10 1 0 -4.711415 2.313106 -1.578053 11 6 0 -5.143780 -2.800019 -1.452933 12 1 0 -5.147316 -3.313259 -2.426554 13 1 0 -4.176131 -2.305744 -1.292304 14 1 0 -5.298777 -3.539082 -0.653438 15 6 0 -8.009799 -2.473047 -1.768748 16 1 0 -7.903238 -3.017886 -2.718766 17 1 0 -8.218287 -3.191924 -0.962913 18 1 0 -8.863708 -1.784482 -1.838159 19 6 0 -4.537778 0.089208 0.419304 20 6 0 -3.284051 0.065554 0.296934 21 6 0 -7.138708 0.756708 -2.804613 22 1 0 -6.929797 1.455758 -3.629963 23 1 0 -8.187745 0.436875 -2.913313 24 6 0 -6.195074 -0.447574 -2.839337 25 1 0 -6.320676 -1.026337 -3.768364 26 1 0 -5.141953 -0.126234 -2.791739 27 15 0 7.033787 1.546654 1.356192 28 15 0 6.959071 -1.707610 1.144278 29 6 0 8.271141 2.872250 1.125421 30 1 0 7.882846 3.608868 0.406671 31 1 0 8.489401 3.378684 2.077829 32 1 0 9.197737 2.442940 0.717432 33 6 0 5.567965 2.368139 2.081981 34 1 0 5.847050 2.947838 2.974657 35 1 0 5.124460 3.039730 1.332712 36 1 0 4.817139 1.610587 2.346038 37 6 0 5.742167 -3.061215 1.310454 38 1 0 5.969921 -3.687982 2.185814 39 1 0 4.736468 -2.628919 1.410633 40 1 0 5.767315 -3.683748 0.404088 41 6 0 8.591152 -2.528280 1.024327 42 1 0 8.751792 -3.212186 1.871373 43 1 0 8.641135 -3.097620 0.084545 44 1 0 9.389407 -1.772223 1.008237 45 6 0 4.443069 0.031419 -0.244056 46 6 0 3.186836 0.025857 -0.143660 47 6 0 7.710048 0.479712 2.714931 48 1 0 7.654607 1.025609 3.670190 49 1 0 8.779186 0.321535 2.497821 50 6 0 6.963963 -0.854280 2.789892 51 1 0 7.407136 -1.519713 3.547835 52 1 0 5.909097 -0.700046 3.070004 53 6 0 6.088380 1.796144 -1.735664 54 6 0 6.036327 -1.499690 -1.978806 55 8 0 5.795100 -2.387069 -2.652172 56 8 0 5.875370 2.781688 -2.267323 57 6 0 -6.781013 1.623482 1.936908 58 6 0 -6.097329 -1.300956 2.293145 59 8 0 -9.439658 -1.138505 0.975959 60 8 0 -6.887428 2.582488 2.543828 61 8 0 -5.814714 -1.968809 3.170722 62 8 0 9.250493 0.098531 -1.982827 63 74 0 6.501956 0.053625 -0.661785 64 74 0 -6.614744 -0.047961 0.694525 65 7 0 8.233527 0.081760 -1.425149 66 7 0 -8.392372 -0.644803 0.887608 67 6 0 1.862083 0.026431 -0.049297 68 6 0 -1.959225 0.050112 0.196121 69 6 0 -0.709205 0.039958 0.111850 70 6 0 0.611616 0.030740 0.030668 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2992.039408 Sum of electronic and thermal Energies= -2991.986856 Sum of electronic and thermal Enthalpies= -2991.985912 Sum of electronic and thermal Free Energies= -2992.136498 W1C9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.825708 1.622292 -1.218911 2 15 0 -7.743836 -1.633842 -1.235021 3 6 0 -8.987397 2.972598 -0.808289 4 1 0 -8.510343 3.651336 -0.086056 5 1 0 -9.265854 3.541177 -1.708469 6 1 0 -9.891338 2.551399 -0.344906 7 6 0 -6.403004 2.436502 -2.034463 8 1 0 -6.740048 3.071325 -2.867738 9 1 0 -5.870374 3.052803 -1.295800 10 1 0 -5.705561 1.672282 -2.405052 11 6 0 -6.507441 -2.926653 -1.612182 12 1 0 -6.800647 -3.503347 -2.502363 13 1 0 -5.529844 -2.452506 -1.779123 14 1 0 -6.423131 -3.606740 -0.751952 15 6 0 -9.328826 -2.526102 -1.025739 16 1 0 -9.543141 -3.158703 -1.900315 17 1 0 -9.270729 -3.157549 -0.127033 18 1 0 -10.147955 -1.806084 -0.885884 19 6 0 -5.142808 0.015950 0.217939 20 6 0 -3.872343 0.019253 0.139003 21 6 0 -8.659695 0.652265 -2.561010 22 1 0 -8.712635 1.260836 -3.477834 23 1 0 -9.696549 0.476059 -2.230520 24 6 0 -7.933145 -0.671223 -2.809702 25 1 0 -8.461453 -1.286069 -3.555628 26 1 0 -6.916736 -0.493831 -3.197486 27 15 0 7.825843 1.621715 1.219586 28 15 0 7.743584 -1.634414 1.234364 29 6 0 8.987547 2.972140 0.809403 30 1 0 8.510480 3.651159 0.087440 31 1 0 9.266071 3.540390 1.709770 32 1 0 9.891444 2.551070 0.345819 33 6 0 6.403233 2.435609 2.035603 34 1 0 6.740340 3.069914 2.869247 35 1 0 5.870685 3.052400 1.297288 36 1 0 5.705691 1.671260 2.405741 37 6 0 6.506917 -2.927095 1.611074 38 1 0 6.800029 -3.504213 2.501012 39 1 0 5.529436 -2.452792 1.778246 40 1 0 6.422412 -3.606832 0.750585 41 6 0 9.328359 -2.526954 1.024635 42 1 0 9.542532 -3.160005 1.898922 43 1 0 9.270109 -3.157987 0.125647 44 1 0 10.147665 -1.807076 0.885102 45 6 0 5.142712 0.016209 -0.218268 46 6 0 3.872249 0.019641 -0.139417 47 6 0 8.659900 0.651052 2.561165 48 1 0 8.713020 1.259246 3.478229 49 1 0 9.696694 0.474874 2.230474 50 6 0 7.933210 -0.672445 2.809403 51 1 0 8.461508 -1.287661 3.555029 52 1 0 6.916862 -0.495069 3.197356 53 6 0 6.704543 1.658177 -1.834137 54 6 0 6.665427 -1.644025 -1.830937 55 8 0 6.401616 -2.581743 -2.423828 56 8 0 6.461018 2.600232 -2.428886 57 6 0 -6.704227 1.657221 1.834924 58 6 0 -6.665398 -1.644661 1.830395 59 8 0 -9.845013 -0.018412 2.142906 60 8 0 -6.460395 2.598951 2.430067 61 8 0 -6.401505 -2.582460 2.423129 62 8 0 9.845017 -0.017681 -2.142820 63 74 0 7.175077 0.002947 -0.657638 64 74 0 -7.175086 0.002659 0.657643 65 7 0 8.868313 -0.010616 -1.516081 66 7 0 -8.868260 -0.011144 1.516250 67 6 0 2.565448 0.022160 -0.078811 68 6 0 -2.565548 0.021919 0.078506 69 6 0 -1.290005 0.023739 0.033587 70 6 0 1.289922 0.023794 -0.033700 71 6 0 -0.000045 0.024100 0.000003 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3030.080260 Sum of electronic and thermal Energies= -3030.026866 Sum of electronic and thermal Enthalpies= -3030.025922 Sum of electronic and thermal Free Energies= -3030.176720 W1C10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 8.290766 -1.479287 -1.429185 2 15 0 8.111305 1.763741 -1.114061 3 6 0 9.602994 -2.745611 -1.302626 4 1 0 9.295121 -3.513691 -0.578077 5 1 0 9.789075 -3.221863 -2.277136 6 1 0 10.530338 -2.278334 -0.940373 7 6 0 6.828511 -2.354112 -2.098838 8 1 0 7.084946 -2.895309 -3.021987 9 1 0 6.458667 -3.065976 -1.346691 10 1 0 6.029840 -1.626679 -2.299788 11 6 0 6.850243 3.085310 -1.168391 12 1 0 7.005231 3.740705 -2.038541 13 1 0 5.852502 2.626666 -1.217300 14 1 0 6.915047 3.684189 -0.248166 15 6 0 9.724071 2.629309 -1.067892 16 1 0 9.814243 3.343195 -1.900488 17 1 0 9.814556 3.170316 -0.114606 18 1 0 10.542144 1.896591 -1.122846 19 6 0 5.739436 -0.065684 0.319240 20 6 0 4.480751 -0.078732 0.248032 21 6 0 8.840709 -0.347073 -2.792836 22 1 0 8.750420 -0.866535 -3.760082 23 1 0 9.913844 -0.152002 -2.632743 24 6 0 8.042149 0.958218 -2.782858 25 1 0 8.411888 1.660264 -3.547171 26 1 0 6.978122 0.770377 -3.001119 27 15 0 -8.374481 -1.401782 1.455927 28 15 0 -7.707823 1.771251 1.085661 29 6 0 -9.944608 -2.336273 1.522211 30 1 0 -9.925128 -3.134069 0.765146 31 1 0 -10.092125 -2.787396 2.515094 32 1 0 -10.783488 -1.662144 1.296523 33 6 0 -7.074365 -2.612530 1.893070 34 1 0 -7.311261 -3.113654 2.843527 35 1 0 -6.998439 -3.364926 1.094442 36 1 0 -6.106347 -2.098713 1.971580 37 6 0 -6.344254 2.980538 0.953820 38 1 0 -6.341074 3.658499 1.820878 39 1 0 -5.387801 2.443618 0.894938 40 1 0 -6.474268 3.569437 0.034174 41 6 0 -9.218757 2.782109 1.296812 42 1 0 -9.100039 3.487621 2.132754 43 1 0 -9.412766 3.346318 0.372910 44 1 0 -10.086700 2.135220 1.487408 45 6 0 -5.817046 -0.226258 -0.351804 46 6 0 -4.563315 -0.203639 -0.220740 47 6 0 -8.449718 -0.224373 2.891525 48 1 0 -8.262611 -0.776901 3.825994 49 1 0 -9.484662 0.150643 2.943688 50 6 0 -7.461089 0.930043 2.717489 51 1 0 -7.560352 1.666699 3.530734 52 1 0 -6.420967 0.566004 2.727825 53 6 0 -8.097579 -1.920107 -1.632075 54 6 0 -7.276172 0.876371 -2.456767 55 8 0 -6.944249 1.380109 -3.422890 56 8 0 -8.235098 -2.964640 -2.068504 57 6 0 7.442294 -1.810604 1.739722 58 6 0 7.419448 1.448559 2.034725 59 8 0 10.644601 -0.202706 1.784501 60 8 0 7.245119 -2.792369 2.284984 61 8 0 7.218602 2.321939 2.739856 62 8 0 -10.645028 1.071462 -1.249448 63 74 0 -7.881004 -0.069803 -0.691598 64 74 0 7.812745 -0.067057 0.656409 65 7 0 -9.625790 0.555401 -1.039216 66 7 0 9.589131 -0.134779 1.306903 67 6 0 -3.240548 -0.186321 -0.117982 68 6 0 3.156032 -0.096134 0.183204 69 6 0 1.903091 -0.113352 0.129241 70 6 0 0.583724 -0.132334 0.077429 71 6 0 -1.989014 -0.169553 -0.039281 72 6 0 -0.670035 -0.150117 0.024997 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3068.145725 Sum of electronic and thermal Energies= -3068.091317 Sum of electronic and thermal Enthalpies= -3068.090373 Sum of electronic and thermal Free Energies= -3068.245119 W1C11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.100339 1.620666 -1.226781 2 15 0 -9.009900 -1.635221 -1.244525 3 6 0 -10.268632 2.968449 -0.825668 4 1 0 -9.798659 3.647766 -0.099334 5 1 0 -10.541912 3.536840 -1.727543 6 1 0 -11.174707 2.544592 -0.368919 7 6 0 -7.674525 2.439105 -2.032841 8 1 0 -8.007094 3.074186 -2.867700 9 1 0 -7.147575 3.055252 -1.289996 10 1 0 -6.973260 1.676489 -2.399508 11 6 0 -7.766702 -2.923291 -1.616133 12 1 0 -8.051156 -3.499843 -2.509247 13 1 0 -6.789711 -2.445180 -1.775306 14 1 0 -7.685467 -3.604143 -0.756197 15 6 0 -10.593206 -2.534133 -1.049276 16 1 0 -10.799260 -3.165877 -1.926442 17 1 0 -10.539113 -3.166663 -0.151099 18 1 0 -11.415594 -1.817042 -0.913571 19 6 0 -6.427655 0.019026 0.212888 20 6 0 -5.160000 0.024205 0.130531 21 6 0 -9.922404 0.650128 -2.576399 22 1 0 -9.970042 1.258813 -3.493454 23 1 0 -10.961188 0.471458 -2.253268 24 6 0 -9.191815 -0.672200 -2.820532 25 1 0 -9.714126 -1.287745 -3.570103 26 1 0 -8.173338 -0.492585 -3.201851 27 15 0 9.100499 1.619612 1.228339 28 15 0 9.009315 -1.636270 1.243543 29 6 0 10.268693 2.967786 0.828286 30 1 0 9.798604 3.647691 0.102576 31 1 0 10.542070 3.535435 1.730598 32 1 0 11.174723 2.544342 0.371062 33 6 0 7.674727 2.437241 2.035286 34 1 0 8.007254 3.071041 2.871135 35 1 0 7.148106 3.054597 1.293207 36 1 0 6.973177 1.674280 2.400684 37 6 0 7.765449 -2.923940 1.614304 38 1 0 8.049662 -3.501343 2.506946 39 1 0 6.788731 -2.445423 1.773930 40 1 0 7.683755 -3.604099 0.753861 41 6 0 10.592110 -2.535914 1.047505 42 1 0 10.797609 -3.168819 1.923964 43 1 0 10.537830 -3.167345 0.148570 44 1 0 11.414964 -1.819160 0.912841 45 6 0 6.427609 0.019366 -0.213523 46 6 0 5.159899 0.024445 -0.131701 47 6 0 9.922716 0.647855 2.576962 48 1 0 9.970706 1.255803 3.494489 49 1 0 10.961381 0.469247 2.253417 50 6 0 9.191919 -0.674516 2.820252 51 1 0 9.714334 -1.290754 3.569181 52 1 0 8.173609 -0.494974 3.202050 53 6 0 8.001332 1.647059 -1.842053 54 6 0 7.954398 -1.633598 -1.838164 55 8 0 7.689247 -2.566561 -2.438684 56 8 0 7.760801 2.585186 -2.444956 57 6 0 -8.000781 1.645571 1.843369 58 6 0 -7.954112 -1.634964 1.837198 59 8 0 -11.157630 -0.027783 2.094854 60 8 0 -7.760024 2.583244 2.446890 61 8 0 -7.688833 -2.568250 2.437156 62 8 0 11.157964 -0.026218 -2.094199 63 74 0 8.465671 0.001756 -0.653228 64 74 0 -8.465587 0.001192 0.653445 65 7 0 10.168655 -0.016328 -1.486707 66 7 0 -10.168378 -0.017431 1.487281 67 6 0 3.849911 0.028963 -0.073481 68 6 0 -3.850007 0.028737 0.071817 69 6 0 -2.578714 0.032242 0.033245 70 6 0 -1.283409 0.034227 0.012721 71 6 0 2.578581 0.032462 -0.035296 72 6 0 1.283301 0.034390 -0.015078 73 6 0 -0.000070 0.035064 -0.001249 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3106.187563 Sum of electronic and thermal Energies= -3106.132266 Sum of electronic and thermal Enthalpies= -3106.131322 Sum of electronic and thermal Free Energies= -3106.287210 W1C12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.474553 -1.283582 -1.639724 2 15 0 9.099680 1.873235 -0.892942 3 6 0 10.922777 -2.375087 -1.876036 4 1 0 10.830541 -3.247337 -1.212131 5 1 0 10.988591 -2.722282 -2.918218 6 1 0 11.841287 -1.831567 -1.611500 7 6 0 8.034330 -2.279283 -2.171364 8 1 0 8.195900 -2.695798 -3.176883 9 1 0 7.879739 -3.100706 -1.456614 10 1 0 7.133230 -1.650688 -2.166914 11 6 0 7.815525 3.138005 -0.588209 12 1 0 7.831123 3.906434 -1.376036 13 1 0 6.830559 2.652362 -0.557538 14 1 0 8.002654 3.613321 0.385711 15 6 0 10.665097 2.812496 -1.026673 16 1 0 10.582266 3.601386 -1.789234 17 1 0 10.896369 3.273707 -0.055367 18 1 0 11.493698 2.138962 -1.287396 19 6 0 7.107830 -0.154937 0.405814 20 6 0 5.852360 -0.073543 0.321057 21 6 0 9.650797 0.041407 -2.929315 22 1 0 9.413745 -0.376809 -3.920482 23 1 0 10.714749 0.328645 -2.946804 24 6 0 8.767464 1.248735 -2.605370 25 1 0 8.920957 2.063165 -3.331272 26 1 0 7.699904 0.976210 -2.637588 27 15 0 -9.542399 -1.610782 1.298998 28 15 0 -9.582135 1.646584 1.202007 29 6 0 -10.765049 -2.943912 1.031557 30 1 0 -10.378581 -3.640181 0.272603 31 1 0 -10.960814 -3.497124 1.962600 32 1 0 -11.703732 -2.509480 0.657828 33 6 0 -8.053237 -2.442277 1.964901 34 1 0 -8.308762 -3.069156 2.832394 35 1 0 -7.606996 -3.068077 1.178518 36 1 0 -7.313455 -1.683623 2.255799 37 6 0 -8.440451 3.060808 1.397204 38 1 0 -8.687851 3.648177 2.294308 39 1 0 -7.410803 2.682750 1.470540 40 1 0 -8.512871 3.707559 0.510544 41 6 0 -11.259328 2.379089 1.141014 42 1 0 -11.445631 3.017447 2.017807 43 1 0 -11.355333 2.982214 0.226292 44 1 0 -12.013197 1.579597 1.102609 45 6 0 -7.020155 0.050401 -0.232893 46 6 0 -5.763488 0.083676 -0.128897 47 6 0 -10.207061 -0.618250 2.720839 48 1 0 -10.095368 -1.194713 3.652865 49 1 0 -11.288979 -0.493628 2.550108 50 6 0 -9.509606 0.741203 2.818769 51 1 0 -9.955809 1.363756 3.610624 52 1 0 -8.442026 0.618768 3.065075 53 6 0 -8.573406 -1.690690 -1.817443 54 6 0 -8.669122 1.574943 -1.928561 55 8 0 -8.462860 2.493570 -2.572945 56 8 0 -8.309759 -2.637216 -2.396927 57 6 0 9.295888 -2.106886 1.409298 58 6 0 8.743152 0.673185 2.517976 59 8 0 12.075462 0.650955 1.188257 60 8 0 9.366983 -3.195759 1.742233 61 8 0 8.497194 1.124933 3.534949 62 8 0 -11.827502 -0.174141 -1.969566 63 74 0 -9.073630 -0.030311 -0.663694 64 74 0 9.191472 -0.164918 0.658318 65 7 0 -10.806400 -0.116419 -1.420333 66 7 0 11.000783 0.262053 0.977349 67 6 0 -4.441561 0.105845 -0.042237 68 6 0 4.529407 -0.011958 0.258090 69 6 0 3.276348 0.032828 0.209606 70 6 0 1.958400 0.070656 0.171781 71 6 0 -3.187922 0.117341 0.021323 72 6 0 -1.870327 0.119629 0.070434 73 6 0 0.702860 0.095823 0.140583 74 6 0 -0.614479 0.113025 0.107309 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3144.251032 Sum of electronic and thermal Energies= -3144.195723 Sum of electronic and thermal Enthalpies= -3144.194779 Sum of electronic and thermal Free Energies= -3144.350771 W1C13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.377751 -1.618498 1.230394 2 15 0 -10.277428 1.637091 1.251290 3 6 0 -11.552504 -2.962834 0.835602 4 1 0 -11.088398 -3.642755 0.106049 5 1 0 -11.822945 -3.531187 1.738358 6 1 0 -12.459466 -2.535686 0.383690 7 6 0 -8.951526 -2.442826 2.029989 8 1 0 -9.282412 -3.078804 2.864827 9 1 0 -8.428782 -3.058469 1.283756 10 1 0 -8.246826 -1.682802 2.395487 11 6 0 -9.028173 2.920117 1.620724 12 1 0 -9.306161 3.496243 2.516153 13 1 0 -8.052292 2.437930 1.774502 14 1 0 -8.947860 3.601967 0.761472 15 6 0 -11.858212 2.543202 1.066871 16 1 0 -12.057424 3.174181 1.946164 17 1 0 -11.806088 3.176820 0.169348 18 1 0 -12.683964 1.829480 0.933791 19 6 0 -7.711928 -0.022085 -0.205804 20 6 0 -11.190445 -0.647553 2.585969 21 1 0 -11.235410 -1.256759 3.502829 22 1 0 -12.230241 -0.465741 2.267746 23 6 0 -10.455735 0.673082 2.827798 24 1 0 -10.973359 1.289235 3.580131 25 1 0 -9.436135 0.490636 3.204810 26 15 0 10.377997 -1.618064 -1.230856 27 15 0 10.277244 1.637519 -1.250817 28 6 0 11.552924 -2.962352 -0.836417 29 1 0 11.088910 -3.642512 -0.107029 30 1 0 11.823422 -3.530443 -1.739320 31 1 0 12.459839 -2.535207 -0.384408 32 6 0 8.951921 -2.442371 -2.030740 33 1 0 9.282924 -3.078033 -2.865773 34 1 0 8.429266 -3.058337 -1.284711 35 1 0 8.247102 -1.682347 -2.396009 36 6 0 9.027832 2.920484 -1.619926 37 1 0 9.305784 3.496920 -2.515167 38 1 0 8.052025 2.438208 -1.773897 39 1 0 8.947382 3.602058 -0.760468 40 6 0 11.857901 2.543795 -1.066094 41 1 0 12.057021 3.175105 -1.945172 42 1 0 11.805695 3.177096 -0.168353 43 1 0 12.683753 1.830142 -0.933262 44 6 0 7.711941 -0.022358 0.205730 45 6 0 11.190604 -0.646622 -2.586130 46 1 0 11.235672 -1.255552 -3.503168 47 1 0 12.230369 -0.464770 -2.267830 48 6 0 10.455734 0.673990 -2.827600 49 1 0 10.973305 1.290421 -3.579741 50 1 0 9.436172 0.491515 -3.204704 51 6 0 9.294261 -1.633476 1.852634 52 6 0 9.237570 1.626326 1.844452 53 8 0 8.969377 2.554985 2.451055 54 8 0 9.056382 -2.567250 2.464104 55 6 0 -9.294162 -1.632959 -1.853074 56 6 0 -9.237823 1.626984 -1.843958 57 8 0 -12.464665 0.040410 -2.053694 58 8 0 -9.056168 -2.566537 -2.464795 59 8 0 -8.969728 2.555862 -2.450265 60 8 0 12.464642 0.040029 2.053708 61 74 0 9.753174 0.001222 0.651035 62 74 0 -9.753197 0.001412 -0.651055 63 7 0 11.464262 0.025843 1.463733 64 7 0 -11.464285 0.026094 -1.463723 65 6 0 3.866177 -0.042838 0.017391 66 6 0 -5.134499 -0.036944 -0.055335 67 6 0 -3.866178 -0.042635 -0.017427 68 6 0 -2.567205 -0.046502 -0.001757 69 6 0 2.567224 -0.046660 0.001778 70 6 0 1.288612 -0.049011 -0.002552 71 6 0 -1.288615 -0.048914 0.002620 72 6 0 0.000010 -0.049782 0.000043 73 6 0 -6.446477 -0.029840 -0.116824 74 6 0 6.446476 -0.030133 0.116775 75 6 0 5.134515 -0.037236 0.055303 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3182.293960 Sum of electronic and thermal Energies= -3182.236724 Sum of electronic and thermal Enthalpies= -3182.235780 Sum of electronic and thermal Free Energies= -3182.396970 W1C14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.725875 1.676037 -1.239991 2 15 0 -10.242437 -1.550486 -1.385703 3 6 0 -12.217611 2.735058 -1.240915 4 1 0 -12.196278 3.391836 -0.358510 5 1 0 -12.261096 3.355207 -2.149209 6 1 0 -13.116605 2.104273 -1.183128 7 6 0 -9.319278 2.836640 -1.393972 8 1 0 -9.463290 3.513577 -2.249342 9 1 0 -9.236670 3.428072 -0.470363 10 1 0 -8.387296 2.268167 -1.519058 11 6 0 -8.925178 -2.817875 -1.383272 12 1 0 -8.875201 -3.330432 -2.356042 13 1 0 -7.962160 -2.337595 -1.162275 14 1 0 -9.138047 -3.554847 -0.595014 15 6 0 -11.761157 -2.452714 -1.867481 16 1 0 -11.610453 -2.988944 -2.816493 17 1 0 -12.018752 -3.177564 -1.081334 18 1 0 -12.603420 -1.754130 -1.973059 19 6 0 -8.396491 0.079524 0.498568 20 6 0 -7.138079 0.048088 0.418014 21 6 0 -10.779916 0.764284 -2.857729 22 1 0 -10.514790 1.452265 -3.676431 23 1 0 -11.828082 0.462854 -3.017706 24 6 0 -9.859611 -0.458994 -2.834083 25 1 0 -9.943321 -1.040396 -3.766279 26 1 0 -8.804929 -0.156310 -2.728506 27 15 0 10.746169 1.404404 1.528354 28 15 0 10.737636 -1.811811 0.985242 29 6 0 11.974856 2.758872 1.520616 30 1 0 11.625690 3.554773 0.846145 31 1 0 12.113563 3.175335 2.529859 32 1 0 12.936534 2.382059 1.143419 33 6 0 9.230043 2.141494 2.244059 34 1 0 9.451965 2.640854 3.199114 35 1 0 8.814839 2.872203 1.534810 36 1 0 8.478605 1.354929 2.398873 37 6 0 9.543098 -3.194458 0.935765 38 1 0 9.726747 -3.905298 1.755500 39 1 0 8.524178 -2.789028 1.012141 40 1 0 9.638728 -3.718076 -0.026819 41 6 0 12.390903 -2.596226 0.903132 42 1 0 12.504758 -3.362844 1.684445 43 1 0 12.520026 -3.062420 -0.084803 44 1 0 13.172304 -1.832068 1.024127 45 6 0 8.304424 0.040512 -0.318478 46 6 0 7.046532 0.017629 -0.225650 47 6 0 11.344782 0.210984 2.818809 48 1 0 11.217700 0.654983 3.819086 49 1 0 12.428207 0.083718 2.659071 50 6 0 10.615446 -1.130360 2.706172 51 1 0 11.012214 -1.865255 3.424797 52 1 0 9.540755 -1.011756 2.921280 53 6 0 9.997707 1.925645 -1.615287 54 6 0 9.988662 -1.252054 -2.175657 55 8 0 9.785751 -2.045572 -2.970203 56 8 0 9.798322 2.946225 -2.085850 57 6 0 -10.687677 1.610061 1.930634 58 6 0 -10.071558 -1.338610 2.238734 59 8 0 -13.352669 -1.048312 0.775436 60 8 0 -10.811353 2.556873 2.555888 61 8 0 -9.842212 -2.046422 3.102503 62 8 0 13.231349 0.284636 -1.724031 63 74 0 10.376229 0.117814 -0.658356 64 74 0 -10.485656 -0.031817 0.664730 65 7 0 12.163009 0.219449 -1.273660 66 7 0 -12.287328 -0.583590 0.751174 67 6 0 5.725173 -0.001846 -0.139243 68 6 0 -5.814867 0.021637 0.352351 69 6 0 -4.560882 0.002098 0.295269 70 6 0 -3.243992 -0.016158 0.243132 71 6 0 4.471541 -0.018242 -0.066586 72 6 0 3.155603 -0.031659 -0.003101 73 6 0 -1.987997 -0.028542 0.196696 74 6 0 1.899577 -0.039135 0.051011 75 6 0 0.584211 -0.040690 0.102738 76 6 0 -0.672338 -0.037382 0.148904 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3220.355923 Sum of electronic and thermal Energies= -3220.297970 Sum of electronic and thermal Enthalpies= -3220.297026 Sum of electronic and thermal Free Energies= -3220.460635 W1C15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.428231 -1.465847 1.475132 2 15 0 -11.387775 1.770940 1.081810 3 6 0 -12.685085 -2.792566 1.421421 4 1 0 -12.365934 -3.562037 0.703211 5 1 0 -12.815740 -3.254408 2.411774 6 1 0 -13.644579 -2.377020 1.081227 7 6 0 -9.912837 -2.263842 2.123372 8 1 0 -10.120580 -2.790321 3.067035 9 1 0 -9.536588 -2.979847 1.378302 10 1 0 -9.137899 -1.501113 2.281366 11 6 0 -10.175961 3.138776 1.069673 12 1 0 -10.331415 3.810840 1.926912 13 1 0 -9.161253 2.717433 1.102124 14 1 0 -10.286630 3.710202 0.136437 15 6 0 -13.032158 2.576833 1.065534 16 1 0 -13.125710 3.304307 1.885910 17 1 0 -13.169333 3.094140 0.104656 18 1 0 -13.820559 1.815990 1.158238 19 6 0 -8.990898 -0.008828 -0.344146 20 6 0 -11.985788 -0.325845 2.829323 21 1 0 -11.847531 -0.818606 3.804874 22 1 0 -13.070023 -0.177307 2.695717 23 6 0 -11.240846 1.009445 2.766796 24 1 0 -11.615895 1.714570 3.525608 25 1 0 -10.164220 0.868743 2.957150 26 15 0 11.427845 -1.430659 -1.504874 27 15 0 11.395179 1.793023 -1.036042 28 6 0 12.685692 -2.758368 -1.478360 29 1 0 12.362795 -3.544371 -0.779987 30 1 0 12.823035 -3.196379 -2.478611 31 1 0 13.642623 -2.350583 -1.121962 32 6 0 9.921795 -2.218766 -2.188460 33 1 0 10.140411 -2.729239 -3.138426 34 1 0 9.535516 -2.946607 -1.460163 35 1 0 9.149154 -1.453178 -2.345197 36 6 0 10.197794 3.174396 -1.006803 37 1 0 10.368564 3.866908 -1.844692 38 1 0 9.178871 2.765408 -1.060905 39 1 0 10.303146 3.719737 -0.057434 40 6 0 13.045033 2.588730 -0.995378 41 1 0 13.145570 3.337051 -1.795945 42 1 0 13.183215 3.078611 -0.020406 43 1 0 13.828574 1.825442 -1.106834 44 6 0 8.999505 -0.025081 0.339403 45 6 0 11.992655 -0.262816 -2.834304 46 1 0 11.854763 -0.731146 -3.821884 47 1 0 13.077214 -0.121877 -2.694737 48 6 0 11.254897 1.075351 -2.741982 49 1 0 11.636450 1.796650 -3.482168 50 1 0 10.178361 0.943919 -2.940406 51 6 0 10.652455 -1.843669 1.698461 52 6 0 10.722339 1.303514 2.139637 53 8 0 10.543749 2.120648 2.918010 54 8 0 10.427233 -2.829655 2.229877 55 6 0 -10.655513 -1.833721 -1.715384 56 6 0 -10.759904 1.403903 -2.077618 57 8 0 -13.927782 -0.349326 -1.687794 58 8 0 -10.431668 -2.817057 -2.248108 59 8 0 -10.604846 2.265222 -2.809235 60 8 0 13.946871 -0.348317 1.635721 61 74 0 11.062688 -0.100617 0.652703 62 74 0 -11.069507 -0.087292 -0.655023 63 7 0 12.866659 -0.238840 1.222297 64 7 0 -12.858198 -0.232383 -1.250416 65 6 0 3.859589 0.047050 0.091367 66 6 0 -3.841219 0.056972 -0.109957 67 6 0 -2.575849 0.062784 -0.073707 68 6 0 2.575933 0.055987 0.053106 69 6 0 1.293831 0.062202 0.020218 70 6 0 -1.273055 0.065716 -0.041098 71 6 0 0.000042 0.065313 -0.010819 72 6 0 -7.731320 0.015611 -0.271336 73 6 0 7.730951 -0.000214 0.260111 74 6 0 -6.409950 0.034001 -0.206929 75 6 0 -5.151862 0.047126 -0.153114 76 6 0 5.151919 0.034699 0.135866 77 6 0 6.424031 0.019295 0.193372 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3258.399925 Sum of electronic and thermal Energies= -3258.340551 Sum of electronic and thermal Enthalpies= -3258.339607 Sum of electronic and thermal Free Energies= -3258.508471 W1C16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.006719 1.853269 1.008777 2 15 0 11.989653 -1.359348 1.557643 3 6 0 13.270397 3.114335 0.608908 4 1 0 12.972255 3.643420 -0.308336 5 1 0 13.377220 3.842195 1.427407 6 1 0 14.236292 2.621373 0.426619 7 6 0 10.483644 2.805645 1.364244 8 1 0 10.677360 3.592105 2.108991 9 1 0 10.120366 3.263871 0.432830 10 1 0 9.703807 2.125067 1.733116 11 6 0 10.799198 -2.698368 1.922957 12 1 0 10.952610 -3.097739 2.936881 13 1 0 9.777497 -2.304640 1.825468 14 1 0 10.932177 -3.506883 1.189345 15 6 0 13.643791 -2.104917 1.809782 16 1 0 13.720319 -2.569245 2.804509 17 1 0 13.816538 -2.869602 1.038217 18 1 0 14.421720 -1.334780 1.705819 19 6 0 9.621714 -0.054234 -0.321770 20 6 0 12.524888 1.159686 2.652164 21 1 0 12.347998 1.908213 3.440883 22 1 0 13.614030 0.996864 2.602728 23 6 0 11.792516 -0.150787 2.951551 24 1 0 12.150266 -0.605431 3.889141 25 1 0 10.709729 0.022046 3.065783 26 6 0 11.445615 1.348324 -2.122983 27 6 0 11.271801 -1.799500 -1.736949 28 8 0 14.602465 -0.490652 -1.487891 29 8 0 11.320992 2.188826 -2.885965 30 8 0 11.036794 -2.758014 -2.310336 31 74 0 11.699057 -0.085357 -0.640765 32 7 0 13.512233 -0.295787 -1.136690 33 6 0 5.785268 -0.127715 -0.137967 34 6 0 4.469437 -0.143111 -0.114577 35 6 0 3.211160 -0.155608 -0.104068 36 6 0 0.637707 -0.172881 -0.100831 37 6 0 1.896577 -0.166035 -0.100515 38 6 0 8.362881 -0.082841 -0.237329 39 6 0 7.041192 -0.109342 -0.177276 40 15 0 -12.066844 1.626516 -1.296986 41 15 0 -11.815453 -1.628920 -1.239491 42 6 0 -13.459925 2.808582 -1.202365 43 1 0 -13.270075 3.524724 -0.389306 44 1 0 -13.576504 3.359459 -2.147900 45 1 0 -14.388653 2.264836 -0.976496 46 6 0 -10.610047 2.645570 -1.732600 47 1 0 -10.813608 3.261946 -2.621014 48 1 0 -10.360009 3.299023 -0.884060 49 1 0 -9.748813 1.990008 -1.921887 50 6 0 -10.564752 -2.960921 -1.297685 51 1 0 -10.659122 -3.549068 -2.223100 52 1 0 -9.562163 -2.515360 -1.236833 53 1 0 -10.706226 -3.622505 -0.430540 54 6 0 -13.421779 -2.483586 -1.444679 55 1 0 -13.418490 -3.107409 -2.351100 56 1 0 -13.608051 -3.121598 -0.568296 57 1 0 -14.238146 -1.750294 -1.509219 58 6 0 -9.645665 0.044648 0.329874 59 6 0 -12.406611 0.608010 -2.813419 60 1 0 -12.210774 1.211995 -3.713776 61 1 0 -13.484760 0.378200 -2.809860 62 6 0 -11.576516 -0.678479 -2.813326 63 1 0 -11.829531 -1.318676 -3.673538 64 1 0 -10.500031 -0.450791 -2.879456 65 6 0 -11.652261 1.758451 1.871564 66 6 0 -11.211488 -1.237710 2.255332 67 8 0 -14.623891 -0.679604 1.235489 68 8 0 -11.631338 2.741277 2.452558 69 8 0 -10.933870 -1.944377 3.106869 70 74 0 -11.714980 0.044761 0.694294 71 7 0 -13.531678 -0.333913 1.036422 72 6 0 -0.676541 -0.174626 -0.100310 73 6 0 -7.076004 -0.068610 0.073445 74 6 0 -5.822481 -0.105599 0.000539 75 6 0 -4.507478 -0.135590 -0.050815 76 6 0 -1.935302 -0.170568 -0.094806 77 6 0 -3.249891 -0.157635 -0.078952 78 6 0 -8.394575 -0.021541 0.179981 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3296.460584 Sum of electronic and thermal Energies= -3296.401560 Sum of electronic and thermal Enthalpies= -3296.400615 Sum of electronic and thermal Free Energies= -3296.566038 W1C17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.748686 1.807392 1.033619 2 15 0 12.670414 -1.413978 1.527827 3 6 0 14.000692 3.072891 0.614827 4 1 0 13.670423 3.624081 -0.277971 5 1 0 14.139354 3.780885 1.445810 6 1 0 14.958027 2.582511 0.386250 7 6 0 11.240165 2.749272 1.466692 8 1 0 11.461548 3.516303 2.223931 9 1 0 10.845096 3.230252 0.560200 10 1 0 10.472946 2.059080 1.843811 11 6 0 11.434832 -2.709749 1.896035 12 1 0 11.592135 -3.130127 2.900790 13 1 0 10.427730 -2.275213 1.823791 14 1 0 11.521843 -3.512667 1.149373 15 6 0 14.300562 -2.228171 1.710658 16 1 0 14.385844 -2.728346 2.687140 17 1 0 14.424979 -2.971068 0.909211 18 1 0 15.102355 -1.482285 1.610939 19 6 0 10.279732 -0.025515 -0.319798 20 6 0 13.327356 1.066759 2.633351 21 1 0 13.218330 1.805278 3.443489 22 1 0 14.405806 0.867513 2.521321 23 6 0 12.566595 -0.224107 2.946592 24 1 0 12.950161 -0.704632 3.860729 25 1 0 11.495906 -0.019825 3.110436 26 6 0 12.066308 1.377778 -2.089892 27 6 0 11.918359 -1.857465 -1.669825 28 8 0 15.207063 -0.420602 -1.684593 29 8 0 11.920674 2.232504 -2.831134 30 8 0 11.682993 -2.846790 -2.185529 31 74 0 12.359675 -0.094576 -0.643996 32 7 0 14.142092 -0.272146 -1.244822 33 6 0 6.442445 -0.010913 -0.142649 34 6 0 5.124753 -0.008973 -0.113394 35 6 0 3.866004 -0.007963 -0.094126 36 6 0 -0.016059 -0.010929 -0.064860 37 6 0 1.289783 -0.009205 -0.072787 38 6 0 2.553530 -0.008172 -0.081430 39 6 0 9.022373 -0.020566 -0.245963 40 6 0 7.696529 -0.015286 -0.186252 41 15 0 -12.757089 1.820956 -0.978615 42 15 0 -12.689583 -1.389804 -1.522600 43 6 0 -14.017772 3.066016 -0.522121 44 1 0 -13.675366 3.613259 0.368452 45 1 0 -14.188554 3.778933 -1.342890 46 1 0 -14.960966 2.557780 -0.274352 47 6 0 -11.273018 2.795629 -1.429648 48 1 0 -11.519721 3.574850 -2.166433 49 1 0 -10.863637 3.263253 -0.522471 50 1 0 -10.505836 2.124054 -1.840007 51 6 0 -11.479912 -2.691905 -1.953910 52 1 0 -11.671496 -3.097467 -2.958812 53 1 0 -10.466130 -2.269240 -1.908219 54 1 0 -11.549938 -3.503450 -1.214776 55 6 0 -14.329129 -2.190883 -1.692398 56 1 0 -14.438331 -2.668376 -2.677839 57 1 0 -14.441778 -2.950410 -0.904961 58 1 0 -15.123600 -1.442521 -1.558539 59 6 0 -10.285677 -0.046610 0.301332 60 6 0 -13.357580 1.109361 -2.586541 61 1 0 -13.256697 1.858942 -3.387557 62 1 0 -14.435382 0.912538 -2.463248 63 6 0 -12.609287 -0.181392 -2.930212 64 1 0 -13.011018 -0.647513 -3.844127 65 1 0 -11.540960 0.021821 -3.111312 66 6 0 -11.981831 1.257934 2.173990 67 6 0 -11.911762 -1.845372 1.690798 68 8 0 -15.235776 -0.347480 1.616436 69 8 0 -11.789110 2.052309 2.973658 70 8 0 -11.678117 -2.831917 2.219065 71 74 0 -12.342385 -0.103016 0.658414 72 7 0 -14.148103 -0.238716 1.220893 73 6 0 -1.286412 -0.013237 -0.055630 74 6 0 -7.713604 -0.034602 0.115181 75 6 0 -6.439017 -0.028244 0.051840 76 6 0 -5.149913 -0.023662 0.009027 77 6 0 -2.583847 -0.016115 -0.041949 78 6 0 -3.862738 -0.019485 -0.022015 79 6 0 -9.017230 -0.040957 0.195372 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3334.504522 Sum of electronic and thermal Energies= -3334.443400 Sum of electronic and thermal Enthalpies= -3334.442456 Sum of electronic and thermal Free Energies= -3334.614439 IrCC in singlet: IrC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 3.800520 -0.467542 0.175799 2 6 0 1.917948 -0.238303 0.337029 3 6 0 0.650690 -0.078635 0.280138 4 15 0 4.069586 1.906056 0.342436 5 15 0 6.094070 -0.397100 -0.623309 6 6 0 6.469720 1.380975 -0.983006 7 1 0 7.559704 1.519773 -1.063056 8 1 0 6.042828 1.604919 -1.974190 9 6 0 5.866678 2.289333 0.092808 10 1 0 5.989206 3.353341 -0.164304 11 1 0 6.365796 2.134565 1.063440 12 6 0 3.588978 2.678414 1.922401 13 1 0 4.128924 2.197718 2.750618 14 1 0 3.813179 3.755836 1.912203 15 1 0 2.510184 2.531353 2.075963 16 6 0 3.177104 2.828557 -0.957602 17 1 0 2.099968 2.633879 -0.855544 18 1 0 3.366781 3.908378 -0.862949 19 1 0 3.498621 2.484182 -1.950797 20 6 0 6.488738 -1.328785 -2.139770 21 1 0 5.798970 -1.034946 -2.943790 22 1 0 7.525113 -1.131449 -2.453367 23 1 0 6.368410 -2.405011 -1.946947 24 6 0 7.325337 -0.919755 0.628684 25 1 0 8.345195 -0.766667 0.242960 26 1 0 7.195439 -0.342088 1.555051 27 1 0 7.181537 -1.984795 0.861679 28 6 0 3.651013 -2.385116 0.011823 29 8 0 3.575427 -3.517259 -0.089851 30 77 0 -3.800387 0.467487 0.175537 31 6 0 -1.917845 0.238007 0.336757 32 6 0 -0.650590 0.078218 0.280133 33 15 0 -6.094238 0.397311 -0.622886 34 15 0 -4.069703 -1.906072 0.342179 35 6 0 -5.866909 -2.289164 0.093081 36 1 0 -5.989612 -3.353152 -0.164026 37 1 0 -6.365722 -2.134371 1.063865 38 6 0 -6.470182 -1.380712 -0.982525 39 1 0 -7.560204 -1.519401 -1.062255 40 1 0 -6.043600 -1.604652 -1.973843 41 6 0 -6.489677 1.329134 -2.139066 42 1 0 -5.800726 1.034949 -2.943660 43 1 0 -7.526403 1.132262 -2.451794 44 1 0 -6.368691 2.405310 -1.946381 45 6 0 -7.324861 0.919965 0.629753 46 1 0 -7.180932 1.985012 0.862641 47 1 0 -8.344919 0.766870 0.244559 48 1 0 -7.194497 0.342331 1.556073 49 6 0 -3.588660 -2.678595 1.921932 50 1 0 -4.128232 -2.197846 2.750363 51 1 0 -3.813030 -3.755981 1.911769 52 1 0 -2.509786 -2.531710 2.075111 53 6 0 -3.177733 -2.828561 -0.958224 54 1 0 -3.367363 -3.908385 -0.863512 55 1 0 -3.499661 -2.484179 -1.951284 56 1 0 -2.100558 -2.633872 -0.856605 57 6 0 -3.650664 2.385019 0.011410 58 8 0 -3.574979 3.517148 -0.090361 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2428.180024 Sum of electronic and thermal Energies= -2428.141374 Sum of electronic and thermal Enthalpies= -2428.140430 Sum of electronic and thermal Free Energies= -2428.256441 IrC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 4.430751 -0.438706 -0.005082 2 6 0 2.560206 -0.258285 -0.002882 3 6 0 1.283120 -0.114841 0.001066 4 15 0 4.699492 1.941107 -0.009087 5 15 0 6.874057 -0.413641 0.034721 6 6 0 7.401492 1.323528 -0.336080 7 1 0 8.449586 1.467098 -0.028738 8 1 0 7.367520 1.442017 -1.431376 9 6 0 6.474466 2.325726 0.354285 10 1 0 6.694867 3.359805 0.045182 11 1 0 6.594735 2.284295 1.449143 12 6 0 3.721954 2.897475 1.197559 13 1 0 3.911550 2.514949 2.210518 14 1 0 3.985959 3.964797 1.149948 15 1 0 2.652939 2.775688 0.971191 16 6 0 4.351358 2.686070 -1.641541 17 1 0 3.296715 2.513416 -1.899581 18 1 0 4.553045 3.768013 -1.622560 19 1 0 4.974697 2.208852 -2.410830 20 6 0 7.773764 -1.477465 -1.144649 21 1 0 7.427934 -1.271263 -2.167668 22 1 0 8.857487 -1.297580 -1.078815 23 1 0 7.570292 -2.533026 -0.911448 24 6 0 7.563913 -0.801816 1.684225 25 1 0 8.658192 -0.683052 1.682150 26 1 0 7.122292 -0.139186 2.441987 27 1 0 7.312616 -1.839583 1.947568 28 6 0 4.426455 -2.368312 -0.051544 29 8 0 4.454372 -3.506904 -0.088587 30 77 0 -4.430854 0.438809 -0.005005 31 6 0 -2.560285 0.258671 -0.002820 32 6 0 -1.283138 0.115768 0.001075 33 6 0 0.000011 0.000670 0.002066 34 15 0 -6.874157 0.413190 0.034735 35 15 0 -4.699084 -1.941061 -0.009097 36 6 0 -6.474002 -2.326117 0.354081 37 1 0 -6.694138 -3.360220 0.044862 38 1 0 -6.594395 -2.284814 1.448929 39 6 0 -7.401194 -1.324053 -0.336270 40 1 0 -8.449280 -1.467860 -0.029016 41 1 0 -7.367116 -1.442439 -1.431574 42 6 0 -7.773998 1.476965 -1.144582 43 1 0 -7.428226 1.270770 -2.167622 44 1 0 -8.857714 1.297050 -1.078688 45 1 0 -7.570547 2.532535 -0.911402 46 6 0 -7.564204 0.801054 1.684229 47 1 0 -7.313495 1.838981 1.947507 48 1 0 -8.658418 0.681684 1.682145 49 1 0 -7.122222 0.138712 2.442033 50 6 0 -3.721421 -2.897450 1.197425 51 1 0 -3.911527 -2.515479 2.210499 52 1 0 -3.984873 -3.964880 1.149247 53 1 0 -2.652398 -2.775012 0.971453 54 6 0 -4.350666 -2.685672 -1.641659 55 1 0 -4.552072 -3.767671 -1.622881 56 1 0 -4.974072 -2.208484 -2.410908 57 1 0 -3.296051 -2.512703 -1.899605 58 6 0 -4.426969 2.368413 -0.051604 59 8 0 -4.455090 3.506999 -0.088701 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2466.265697 Sum of electronic and thermal Energies= -2466.226261 Sum of electronic and thermal Enthalpies= -2466.225316 Sum of electronic and thermal Free Energies= -2466.342680 IrC Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 5.098064 -0.461979 0.018240 2 6 0 3.206321 -0.286231 0.014022 3 6 0 1.933773 -0.159332 -0.003051 4 15 0 5.297767 1.922944 -0.009107 5 15 0 7.538820 -0.377515 -0.016118 6 6 0 8.006235 1.372224 -0.409109 7 1 0 9.059065 1.545683 -0.135426 8 1 0 7.935440 1.484473 -1.503420 9 6 0 7.073426 2.354885 0.304096 10 1 0 7.264915 3.392529 -0.012245 11 1 0 7.224812 2.319255 1.395454 12 6 0 4.324486 2.862127 1.213475 13 1 0 4.559855 2.503594 2.225653 14 1 0 4.544723 3.937852 1.141536 15 1 0 3.255064 2.693873 1.021975 16 6 0 4.890343 2.647033 -1.637247 17 1 0 3.838446 2.430422 -1.872782 18 1 0 5.047697 3.736262 -1.628338 19 1 0 5.517660 2.190968 -2.416323 20 6 0 8.439233 -1.426913 -1.207220 21 1 0 8.066905 -1.236406 -2.223988 22 1 0 9.519177 -1.218871 -1.166034 23 1 0 8.265644 -2.485056 -0.962081 24 6 0 8.274253 -0.730643 1.622979 25 1 0 9.362522 -0.566824 1.596629 26 1 0 7.822706 -0.081303 2.386286 27 1 0 8.070449 -1.776234 1.895668 28 6 0 5.032681 -2.390005 0.001606 29 8 0 5.010892 -3.529063 -0.014502 30 77 0 -5.098131 0.462054 0.018305 31 6 0 -3.206361 0.286588 0.014152 32 6 0 0.634939 -0.050022 -0.008650 33 15 0 -7.538872 0.377250 -0.016224 34 15 0 -5.297493 -1.922898 -0.009070 35 6 0 -7.073118 -2.355092 0.303977 36 1 0 -7.264436 -3.392758 -0.012395 37 1 0 -7.224599 -2.319500 1.395323 38 6 0 -8.006011 -1.372548 -0.409283 39 1 0 -9.058837 -1.546161 -0.135683 40 1 0 -7.935120 -1.484769 -1.503591 41 6 0 -8.439357 1.426549 -1.207359 42 1 0 -8.066935 1.236119 -2.224107 43 1 0 -9.519273 1.218353 -1.166250 44 1 0 -8.265935 2.484711 -0.962185 45 6 0 -8.274462 0.730239 1.622832 46 1 0 -8.070820 1.775851 1.895560 47 1 0 -9.362706 0.566270 1.596408 48 1 0 -7.822873 0.080943 2.386152 49 6 0 -4.324186 -2.861951 1.213591 50 1 0 -4.559699 -2.503461 2.225751 51 1 0 -4.544261 -3.937706 1.141621 52 1 0 -3.254772 -2.693540 1.022187 53 6 0 -4.889820 -2.646920 -1.637178 54 1 0 -5.047038 -3.736169 -1.628295 55 1 0 -5.517116 -2.190925 -2.416313 56 1 0 -3.837926 -2.430176 -1.872609 57 6 0 -5.033018 2.390089 0.001676 58 8 0 -5.011416 3.529151 -0.014423 59 6 0 -1.933815 0.159669 -0.002899 60 6 0 -0.634997 0.050167 -0.008568 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2504.291416 Sum of electronic and thermal Energies= -2504.250878 Sum of electronic and thermal Enthalpies= -2504.249934 Sum of electronic and thermal Free Energies= -2504.369755 IrC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 5.724133 -0.453938 -0.002985 2 6 0 3.844552 -0.302413 0.001048 3 6 0 2.568105 -0.178997 0.005682 4 15 0 5.947167 1.929102 -0.010786 5 15 0 8.160754 -0.384556 0.030215 6 6 0 8.658647 1.361410 -0.342146 7 1 0 9.704680 1.522922 -0.036893 8 1 0 8.620231 1.478792 -1.437425 9 6 0 7.715512 2.348112 0.348800 10 1 0 7.917613 3.385643 0.038716 11 1 0 7.838208 2.309274 1.443521 12 6 0 4.954781 2.871974 1.194658 13 1 0 5.154601 2.496884 2.208438 14 1 0 5.197031 3.944185 1.142164 15 1 0 3.887872 2.727252 0.972003 16 6 0 5.583559 2.665732 -1.643953 17 1 0 4.532815 2.469648 -1.901333 18 1 0 5.761967 3.751764 -1.627446 19 1 0 6.216561 2.199748 -2.412292 20 6 0 9.078460 -1.430474 -1.151903 21 1 0 8.726518 -1.229253 -2.173825 22 1 0 10.159021 -1.231801 -1.088241 23 1 0 8.893302 -2.489662 -0.919873 24 6 0 8.867722 -0.759078 1.676158 25 1 0 9.959364 -0.618145 1.669370 26 1 0 8.415806 -0.105715 2.435872 27 1 0 8.638193 -1.801565 1.940658 28 6 0 5.746374 -2.381499 -0.046088 29 8 0 5.792725 -3.519928 -0.080949 30 77 0 -5.724124 0.453937 -0.002930 31 6 0 -3.844546 0.302408 0.001223 32 6 0 1.279160 -0.088599 0.008185 33 15 0 -8.160747 0.384585 0.030028 34 15 0 -5.947173 -1.929101 -0.010692 35 6 0 -7.715572 -2.348098 0.348644 36 1 0 -7.917630 -3.385623 0.038508 37 1 0 -7.838399 -2.309299 1.443351 38 6 0 -8.658627 -1.361375 -0.342387 39 1 0 -9.704697 -1.522864 -0.037245 40 1 0 -8.620098 -1.478747 -1.437663 41 6 0 -9.078380 1.430515 -1.152135 42 1 0 -8.726318 1.229365 -2.174030 43 1 0 -10.158935 1.231765 -1.088592 44 1 0 -8.893320 2.489706 -0.920036 45 6 0 -8.867833 0.759103 1.675929 46 1 0 -8.638300 1.801579 1.940471 47 1 0 -9.959477 0.618198 1.669054 48 1 0 -8.415996 0.105721 2.435672 49 6 0 -4.954968 -2.871957 1.194921 50 1 0 -5.154825 -2.496753 2.208651 51 1 0 -5.197314 -3.944151 1.142513 52 1 0 -3.888026 -2.727361 0.972333 53 6 0 -5.583314 -2.665747 -1.643794 54 1 0 -5.761666 -3.751789 -1.627295 55 1 0 -6.216241 -2.199813 -2.412228 56 1 0 -4.532547 -2.469609 -1.901037 57 6 0 -5.746373 2.381496 -0.045893 58 8 0 -5.792799 3.519926 -0.080661 59 6 0 -2.568102 0.178957 0.005801 60 6 0 -1.279162 0.088484 0.008253 61 6 0 -0.000001 -0.000061 0.009157 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2542.370086 Sum of electronic and thermal Energies= -2542.328718 Sum of electronic and thermal Enthalpies= -2542.327773 Sum of electronic and thermal Free Energies= -2542.449591 IrC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -6.386996 0.468930 0.013245 2 6 0 -4.492116 0.315005 0.009574 3 6 0 -3.219426 0.202279 -0.003053 4 15 0 -6.563168 -1.916552 -0.014370 5 15 0 -8.822597 0.361593 0.000297 6 6 0 -9.280063 -1.391755 -0.390442 7 1 0 -10.328692 -1.574443 -0.106900 8 1 0 -9.218557 -1.501842 -1.485527 9 6 0 -8.331994 -2.367609 0.311704 10 1 0 -8.516036 -3.406200 -0.005975 11 1 0 -8.474220 -2.336193 1.404418 12 6 0 -5.572897 -2.849319 1.199914 13 1 0 -5.804274 -2.493817 2.214074 14 1 0 -5.783484 -3.926979 1.128213 15 1 0 -4.506450 -2.670608 1.001413 16 6 0 -6.160133 -2.636830 -1.645591 17 1 0 -5.111896 -2.409760 -1.887626 18 1 0 -6.307233 -3.727497 -1.636854 19 1 0 -6.796346 -2.185381 -2.420114 20 6 0 -9.742654 1.401146 -1.185132 21 1 0 -9.374538 1.214079 -2.204060 22 1 0 -10.820284 1.182886 -1.137200 23 1 0 -9.577403 2.461070 -0.941834 24 6 0 -9.555254 0.707960 1.642157 25 1 0 -10.642312 0.535731 1.621224 26 1 0 -9.094580 0.062271 2.403085 27 1 0 -9.357914 1.754896 1.914482 28 6 0 -6.349287 2.395648 -0.002810 29 8 0 -6.347914 3.535346 -0.018550 30 77 0 6.386982 -0.468925 0.013040 31 6 0 4.492106 -0.314947 0.009483 32 6 0 -1.919824 0.114882 -0.008994 33 15 0 8.822587 -0.361651 0.000147 34 15 0 6.563219 1.916556 -0.014338 35 6 0 8.332052 2.367530 0.311811 36 1 0 8.516128 3.406150 -0.005754 37 1 0 8.474262 2.335992 1.404524 38 6 0 9.280102 1.391722 -0.390425 39 1 0 10.328734 1.574356 -0.106860 40 1 0 9.218605 1.501916 -1.485500 41 6 0 9.742640 -1.401117 -1.185362 42 1 0 9.374544 -1.213949 -2.204278 43 1 0 10.820274 -1.182886 -1.137391 44 1 0 9.577361 -2.461060 -0.942163 45 6 0 9.555204 -0.708180 1.641990 46 1 0 9.357825 -1.755132 1.914226 47 1 0 10.642268 -0.535984 1.621093 48 1 0 9.094537 -0.062538 2.402962 49 6 0 5.572951 2.849234 1.200018 50 1 0 5.804298 2.493622 2.214146 51 1 0 5.783572 3.926894 1.128430 52 1 0 4.506502 2.670573 1.001478 53 6 0 6.160243 2.636999 -1.645500 54 1 0 6.307381 3.727660 -1.636660 55 1 0 6.796459 2.185597 -2.420047 56 1 0 5.112004 2.409988 -1.887582 57 6 0 6.349215 -2.395639 -0.003236 58 8 0 6.347834 -3.535336 -0.019103 59 6 0 3.219418 -0.202192 -0.003100 60 6 0 1.919818 -0.114779 -0.009018 61 6 0 -0.647476 0.038669 -0.012012 62 6 0 0.647470 -0.038558 -0.012019 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2580.400643 Sum of electronic and thermal Energies= -2580.358202 Sum of electronic and thermal Enthalpies= -2580.357258 Sum of electronic and thermal Free Energies= -2580.481630 IrC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 7.015861 0.462495 0.001699 2 6 0 5.129410 0.327692 -0.003256 3 6 0 3.854208 0.215810 -0.008146 4 15 0 7.210399 -1.921592 0.013897 5 15 0 9.446530 0.366739 -0.027921 6 6 0 9.927422 -1.383937 0.346794 7 1 0 10.971924 -1.556269 0.042349 8 1 0 9.886955 -1.499475 1.442199 9 6 0 8.974479 -2.362383 -0.342653 10 1 0 9.165648 -3.401326 -0.030318 11 1 0 9.098351 -2.326909 -1.437373 12 6 0 6.209182 -2.857563 -1.189948 13 1 0 6.415508 -2.488407 -2.204598 14 1 0 6.437533 -3.932574 -1.133116 15 1 0 5.143834 -2.697930 -0.970082 16 6 0 6.836776 -2.651998 1.647861 17 1 0 5.788736 -2.440599 1.904276 18 1 0 7.000128 -3.740403 1.633703 19 1 0 7.475626 -2.192793 2.415471 20 6 0 10.375717 1.402297 1.154911 21 1 0 10.020229 1.204911 2.176345 22 1 0 11.454186 1.192195 1.092530 23 1 0 10.201586 2.463379 0.922975 24 6 0 10.165009 0.731288 -1.671589 25 1 0 11.254802 0.576811 -1.661287 26 1 0 9.707243 0.083036 -2.432156 27 1 0 9.948852 1.776174 -1.937812 28 6 0 7.052090 2.387793 0.041504 29 8 0 7.108361 3.526281 0.074466 30 77 0 -7.015864 -0.462503 0.001699 31 6 0 -5.129412 -0.327724 -0.003215 32 6 0 2.561516 0.138737 -0.011516 33 15 0 -9.446533 -0.366727 -0.027910 34 15 0 -7.210380 1.921586 0.013884 35 6 0 -8.974462 2.362392 -0.342639 36 1 0 -9.165618 3.401336 -0.030300 37 1 0 -9.098348 2.326920 -1.437358 38 6 0 -9.927405 1.383953 0.346817 39 1 0 -10.971909 1.556296 0.042383 40 1 0 -9.886927 1.499488 1.442222 41 6 0 -10.375715 -1.402284 1.154928 42 1 0 -10.020214 -1.204904 2.176359 43 1 0 -11.454184 -1.192176 1.092561 44 1 0 -10.201592 -2.463365 0.922984 45 6 0 -10.165033 -0.731261 -1.671570 46 1 0 -9.948890 -1.776148 -1.937801 47 1 0 -11.254824 -0.576773 -1.661254 48 1 0 -9.707270 -0.083010 -2.432140 49 6 0 -6.209175 2.857539 -1.189985 50 1 0 -6.415526 2.488380 -2.204628 51 1 0 -6.437513 3.932553 -1.133154 52 1 0 -5.143825 2.697895 -0.970137 53 6 0 -6.836720 2.652000 1.647836 54 1 0 -7.000069 3.740405 1.633674 55 1 0 -7.475554 2.192803 2.415464 56 1 0 -5.788675 2.440599 1.904230 57 6 0 -7.052118 -2.387802 0.041470 58 8 0 -7.108400 -3.526289 0.074413 59 6 0 -3.854212 -0.215827 -0.008101 60 6 0 -2.561522 -0.138722 -0.011480 61 6 0 -1.284012 -0.066079 -0.013489 62 6 0 1.284005 0.066122 -0.013509 63 6 0 -0.000004 0.000037 -0.014049 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2618.474168 Sum of electronic and thermal Energies= -2618.430870 Sum of electronic and thermal Enthalpies= -2618.429926 Sum of electronic and thermal Free Energies= -2618.556492 IrC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 7.675382 -0.472902 0.011188 2 6 0 5.777272 -0.332081 0.008028 3 6 0 4.505321 -0.226850 -0.002039 4 15 0 7.835731 1.912472 -0.017197 5 15 0 10.106064 -0.350899 0.008392 6 6 0 10.557190 1.404720 -0.381507 7 1 0 11.603435 1.593106 -0.092983 8 1 0 10.500229 1.513426 -1.476974 9 6 0 9.600403 2.376413 0.314499 10 1 0 9.779251 3.415488 -0.004603 11 1 0 9.738194 2.347868 1.407858 12 6 0 6.836041 2.841374 1.192713 13 1 0 7.066394 2.488236 2.207925 14 1 0 7.039769 3.920307 1.120427 15 1 0 5.771407 2.655189 0.991316 16 6 0 7.433240 2.630336 -1.649861 17 1 0 6.387267 2.395869 -1.894704 18 1 0 7.573157 3.721954 -1.641542 19 1 0 8.074435 2.182088 -2.422123 20 6 0 11.037535 -1.383552 -1.174757 21 1 0 10.670713 -1.198491 -2.194510 22 1 0 12.113667 -1.158704 -1.123885 23 1 0 10.878000 -2.444650 -0.932698 24 6 0 10.840659 -0.692775 1.650506 25 1 0 11.926845 -0.515043 1.630904 26 1 0 10.375548 -0.049483 2.410759 27 1 0 10.648037 -1.740526 1.923110 28 6 0 7.655310 -2.397871 -0.004736 29 8 0 7.667093 -3.537959 -0.020566 30 77 0 -7.675389 0.472897 0.011221 31 6 0 -5.777277 0.332097 0.008104 32 6 0 3.204753 -0.150705 -0.007525 33 15 0 -10.106068 0.350866 0.008338 34 15 0 -7.835707 -1.912477 -0.017188 35 6 0 -9.600385 -2.376441 0.314443 36 1 0 -9.779209 -3.415517 -0.004671 37 1 0 -9.738216 -2.347905 1.407798 38 6 0 -10.557159 -1.404755 -0.381591 39 1 0 -11.603413 -1.593155 -0.093105 40 1 0 -10.500158 -1.513452 -1.477056 41 6 0 -11.037521 1.383517 -1.174827 42 1 0 -10.670661 1.198480 -2.194570 43 1 0 -12.113650 1.158643 -1.123994 44 1 0 -10.878018 2.444616 -0.932745 45 6 0 -10.840715 0.692717 1.650434 46 1 0 -10.648129 1.740474 1.923045 47 1 0 -11.926896 0.514956 1.630805 48 1 0 -10.375606 0.049438 2.410699 49 6 0 -6.836048 -2.841379 1.192747 50 1 0 -7.066439 -2.488253 2.207955 51 1 0 -7.039760 -3.920313 1.120444 52 1 0 -5.771409 -2.655179 0.991389 53 6 0 -7.433152 -2.630323 -1.649844 54 1 0 -7.573059 -3.721943 -1.641540 55 1 0 -8.074325 -2.182074 -2.422125 56 1 0 -6.387173 -2.395845 -1.894649 57 6 0 -7.655333 2.397868 -0.004725 58 8 0 -7.667145 3.537956 -0.020560 59 6 0 -4.505323 0.226889 -0.001954 60 6 0 -3.204754 0.150778 -0.007458 61 6 0 1.932103 -0.086468 -0.011259 62 6 0 0.637520 -0.027039 -0.013056 63 6 0 -1.932102 0.086575 -0.011218 64 6 0 -0.637517 0.027176 -0.013046 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2656.507998 Sum of electronic and thermal Energies= -2656.463656 Sum of electronic and thermal Enthalpies= -2656.462712 Sum of electronic and thermal Free Energies= -2656.591845 IrC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -8.306473 -0.467404 0.000936 2 6 0 -6.414372 -0.342809 -0.003936 3 6 0 -5.140600 -0.237779 -0.008702 4 15 0 -8.481832 1.916806 0.017358 5 15 0 -10.731894 -0.354754 -0.026975 6 6 0 -11.202414 1.398609 0.350368 7 1 0 -12.245784 1.578009 0.046193 8 1 0 -11.161036 1.512040 1.445965 9 6 0 -10.243004 2.372496 -0.336785 10 1 0 -10.427160 3.411939 -0.021860 11 1 0 -10.367426 2.340394 -1.431560 12 6 0 -7.474913 2.849047 -1.184913 13 1 0 -7.685729 2.484610 -2.200340 14 1 0 -7.693708 3.925829 -1.124406 15 1 0 -6.410736 2.678981 -0.967222 16 6 0 -8.101359 2.642699 1.651980 17 1 0 -7.055263 2.420700 1.907482 18 1 0 -8.254375 3.732612 1.639719 19 1 0 -8.744048 2.187954 2.419056 20 6 0 -11.669146 -1.384028 1.155492 21 1 0 -11.311548 -1.189786 2.176785 22 1 0 -12.746181 -1.166485 1.093846 23 1 0 -11.502084 -2.446153 0.923094 24 6 0 -11.458597 -0.711638 -1.669110 25 1 0 -12.547102 -0.548429 -1.656124 26 1 0 -10.997283 -0.066259 -2.429965 27 1 0 -11.251087 -1.757795 -1.937173 28 6 0 -8.350519 -2.390626 0.037649 29 8 0 -8.412446 -3.529308 0.068833 30 77 0 8.306467 0.467391 0.000936 31 6 0 6.414367 0.342778 -0.003824 32 6 0 -3.845010 -0.168356 -0.012449 33 15 0 10.731890 0.354770 -0.026967 34 15 0 8.481856 -1.916816 0.017335 35 6 0 10.243036 -2.372482 -0.336799 36 1 0 10.427202 -3.411926 -0.021884 37 1 0 10.367463 -2.340366 -1.431574 38 6 0 11.202429 -1.398589 0.350368 39 1 0 12.245803 -1.577976 0.046195 40 1 0 11.161050 -1.512029 1.445964 41 6 0 11.669116 1.384049 1.155517 42 1 0 11.311509 1.189797 2.176806 43 1 0 12.746155 1.166519 1.093883 44 1 0 11.502044 2.446172 0.923123 45 6 0 11.458606 0.711672 -1.669091 46 1 0 11.251088 1.757828 -1.937151 47 1 0 12.547112 0.548474 -1.656093 48 1 0 10.997307 0.066292 -2.429955 49 6 0 7.474956 -2.849055 -1.184954 50 1 0 7.685771 -2.484601 -2.200375 51 1 0 7.693763 -3.925835 -1.124461 52 1 0 6.410776 -2.679005 -0.967265 53 6 0 8.101379 -2.642735 1.651945 54 1 0 8.254407 -3.732646 1.639668 55 1 0 8.744058 -2.187994 2.419032 56 1 0 7.055279 -2.420750 1.907443 57 6 0 8.350496 2.390616 0.037593 58 8 0 8.412407 3.529300 0.068746 59 6 0 5.140596 0.237748 -0.008562 60 6 0 3.845004 0.168350 -0.012332 61 6 0 2.569129 0.105164 -0.014943 62 6 0 1.281969 0.051283 -0.016442 63 6 0 -2.569136 -0.105130 -0.015023 64 6 0 -0.000005 0.000057 -0.017052 65 6 0 -1.281978 -0.051199 -0.016483 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2694.577857 Sum of electronic and thermal Energies= -2694.532641 Sum of electronic and thermal Enthalpies= -2694.531697 Sum of electronic and thermal Free Energies= -2694.663107 IrC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 8.963503 0.475101 -0.010463 2 6 0 7.062208 0.342490 -0.007328 3 6 0 5.791294 0.241352 0.001220 4 15 0 9.112648 -1.909885 0.019083 5 15 0 11.389672 0.343196 -0.013669 6 6 0 11.836880 -1.413796 0.376380 7 1 0 12.881616 -1.605942 0.084912 8 1 0 11.782619 -1.521182 1.472112 9 6 0 10.874562 -2.383094 -0.315312 10 1 0 11.049750 -3.422313 0.005383 11 1 0 11.009815 -2.357008 -1.409047 12 6 0 8.107117 -2.836574 -1.188016 13 1 0 8.337357 -2.485430 -2.203938 14 1 0 8.305857 -3.916371 -1.114816 15 1 0 7.043706 -2.644863 -0.985311 16 6 0 8.709558 -2.626017 1.652575 17 1 0 7.665126 -2.386076 1.898738 18 1 0 8.844214 -3.718302 1.644771 19 1 0 9.353881 -2.180030 2.423533 20 6 0 12.328893 1.371191 1.167946 21 1 0 11.962635 1.187701 2.188176 22 1 0 13.403997 1.141870 1.115420 23 1 0 12.173295 2.433033 0.926544 24 6 0 12.127139 0.681423 -1.655468 25 1 0 13.212709 0.499982 -1.635964 26 1 0 11.659537 0.039551 -2.415389 27 1 0 11.937850 1.729602 -1.928782 28 6 0 8.955126 2.398321 0.005211 29 8 0 8.975755 3.538712 0.021088 30 77 0 -8.963463 -0.475183 -0.010360 31 6 0 -7.062177 -0.342442 -0.007028 32 6 0 4.489586 0.171294 0.006358 33 15 0 -11.389642 -0.343459 -0.013940 34 15 0 -9.112784 1.909792 0.019162 35 6 0 -10.874678 2.382866 -0.315530 36 1 0 -11.049996 3.422078 0.005118 37 1 0 -11.009748 2.356751 -1.409288 38 6 0 -11.837037 1.413507 0.376018 39 1 0 -12.881741 1.605573 0.084381 40 1 0 -11.782960 1.520910 1.471757 41 6 0 -12.328966 -1.371501 1.167551 42 1 0 -11.962861 -1.187983 2.187831 43 1 0 -13.404076 -1.142244 1.114875 44 1 0 -12.173273 -2.433335 0.926178 45 6 0 -12.126836 -0.681757 -1.655846 46 1 0 -11.937431 -1.729926 -1.929119 47 1 0 -13.212421 -0.500390 -1.636511 48 1 0 -11.659161 -0.039860 -2.415701 49 6 0 -8.107118 2.836553 -1.187769 50 1 0 -8.337165 2.485393 -2.203728 51 1 0 -8.305946 3.916336 -1.114601 52 1 0 -7.043728 2.644916 -0.984887 53 6 0 -8.710027 2.625954 1.652722 54 1 0 -8.844763 3.718229 1.644895 55 1 0 -9.354448 2.179918 2.423570 56 1 0 -7.665618 2.386090 1.899064 57 6 0 -8.954945 -2.398403 0.005383 58 8 0 -8.975525 -3.538794 0.021291 59 6 0 -5.791276 -0.241140 0.001571 60 6 0 -4.489582 -0.170815 0.006670 61 6 0 -3.217395 -0.113123 0.010549 62 6 0 -1.922496 -0.063440 0.013004 63 6 0 3.217385 0.113918 0.010321 64 6 0 -0.646810 -0.020807 0.014218 65 6 0 1.922473 0.064553 0.012877 66 6 0 0.646782 0.022099 0.014170 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2732.614052 Sum of electronic and thermal Energies= -2732.567806 Sum of electronic and thermal Enthalpies= -2732.566862 Sum of electronic and thermal Free Energies= -2732.700851 IrC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 9.596208 0.470344 0.000545 2 6 0 7.699272 0.352208 -0.003593 3 6 0 6.426977 0.250879 -0.008088 4 15 0 9.757743 -1.913587 0.020745 5 15 0 12.017014 0.346060 -0.026973 6 6 0 12.480818 -1.408918 0.352982 7 1 0 13.523291 -1.593292 0.048715 8 1 0 12.439204 -1.520189 1.448804 9 6 0 11.516764 -2.380230 -0.331512 10 1 0 11.696117 -3.419723 -0.013927 11 1 0 11.641350 -2.351358 -1.426374 12 6 0 8.746782 -2.843614 -1.180103 13 1 0 8.961033 -2.483071 -2.196203 14 1 0 8.958363 -3.921650 -1.116440 15 1 0 7.683536 -2.665552 -0.964233 16 6 0 9.372303 -2.636138 1.655878 17 1 0 8.327674 -2.406318 1.910582 18 1 0 9.517752 -3.727098 1.645113 19 1 0 10.017730 -2.184564 2.422548 20 6 0 12.960517 1.371267 1.154515 21 1 0 12.601724 1.179684 2.175893 22 1 0 14.036506 1.148487 1.093147 23 1 0 12.798298 2.434006 0.921434 24 6 0 12.749773 0.696726 -1.668100 25 1 0 13.837351 0.527491 -1.653090 26 1 0 12.286041 0.052989 -2.428878 27 1 0 12.548204 1.743583 -1.937965 28 6 0 9.644753 2.391749 0.033976 29 8 0 9.710096 3.530693 0.063244 30 77 0 -9.596181 -0.470271 0.000506 31 6 0 -7.699254 -0.351990 -0.003712 32 6 0 5.129030 0.185565 -0.011911 33 15 0 -12.016995 -0.346151 -0.027007 34 15 0 -9.757886 1.913647 0.020812 35 6 0 -11.516928 2.380183 -0.331473 36 1 0 -11.696359 3.419656 -0.013861 37 1 0 -11.641492 2.351334 -1.426338 38 6 0 -12.480929 1.408786 0.352976 39 1 0 -13.523408 1.593094 0.048694 40 1 0 -12.439343 1.520037 1.448802 41 6 0 -12.960426 -1.371439 1.154469 42 1 0 -12.601630 -1.179869 2.175848 43 1 0 -14.036428 -1.148713 1.093122 44 1 0 -12.798154 -2.434162 0.921353 45 6 0 -12.749733 -0.696853 -1.668136 46 1 0 -12.548079 -1.743689 -1.938020 47 1 0 -13.837325 -0.527708 -1.653117 48 1 0 -12.286058 -0.053065 -2.428906 49 6 0 -8.746957 2.843793 -1.179971 50 1 0 -8.961156 2.483278 -2.196092 51 1 0 -8.958613 3.921812 -1.116267 52 1 0 -7.683704 2.665794 -0.964081 53 6 0 -9.372543 2.636163 1.655984 54 1 0 -9.518056 3.727114 1.645255 55 1 0 -10.017970 2.184521 2.422614 56 1 0 -8.327909 2.406396 1.910716 57 6 0 -9.644594 -2.391677 0.034168 58 8 0 -9.709795 -3.530627 0.063511 59 6 0 -6.426957 -0.250687 -0.008227 60 6 0 -5.129004 -0.185483 -0.012058 61 6 0 -3.854669 -0.128025 -0.014744 62 6 0 -2.565031 -0.081473 -0.016613 63 6 0 3.854701 0.127967 -0.014585 64 6 0 -1.284855 -0.039475 -0.017773 65 6 0 2.565070 0.081227 -0.016477 66 6 0 1.284902 0.038989 -0.017710 67 6 0 0.000026 -0.000324 -0.018071 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2770.681149 Sum of electronic and thermal Energies= -2770.634023 Sum of electronic and thermal Enthalpies= -2770.633079 Sum of electronic and thermal Free Energies= -2770.769379 IrC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -10.251290 0.476422 0.010315 2 6 0 -8.346944 0.349046 0.006650 3 6 0 -7.077184 0.249792 -0.001191 4 15 0 -10.392214 -1.908021 -0.020572 5 15 0 -12.673367 0.337676 0.018033 6 6 0 -13.118326 -1.420133 -0.372612 7 1 0 -14.161971 -1.614860 -0.078981 8 1 0 -13.066125 -1.526191 -1.468571 9 6 0 -12.152139 -2.388182 0.315439 10 1 0 -12.324796 -3.427310 -0.006946 11 1 0 -12.285554 -2.364378 1.409450 12 6 0 -9.382612 -2.833499 1.184357 13 1 0 -9.613030 -2.484168 2.200854 14 1 0 -9.577477 -3.913924 1.110077 15 1 0 -8.320118 -2.637404 0.981007 16 6 0 -9.988451 -2.622847 -1.654663 17 1 0 -8.945167 -2.378695 -1.901596 18 1 0 -10.119113 -3.715622 -1.647378 19 1 0 -10.635005 -2.178487 -2.424684 20 6 0 -13.618455 1.362481 -1.162162 21 1 0 -13.252690 1.180304 -2.182797 22 1 0 -14.692818 1.130014 -1.108387 23 1 0 -13.465580 2.424798 -0.921087 24 6 0 -13.413555 0.672836 1.659463 25 1 0 -14.498700 0.488909 1.639703 26 1 0 -12.944434 0.031706 2.419072 27 1 0 -13.226526 1.721189 1.933682 28 6 0 -10.250964 2.398007 -0.004982 29 8 0 -10.277914 3.538668 -0.020861 30 77 0 10.251277 -0.476436 0.010292 31 6 0 8.346935 -0.349017 0.006506 32 6 0 -5.774304 0.182538 -0.006137 33 15 0 12.673358 -0.337739 0.018159 34 15 0 10.392256 1.908003 -0.020615 35 6 0 12.152165 2.388122 0.315538 36 1 0 12.324868 3.427251 -0.006820 37 1 0 12.285499 2.364299 1.409559 38 6 0 13.118377 1.420061 -0.372458 39 1 0 14.162008 1.614768 -0.078763 40 1 0 13.066243 1.526124 -1.468420 41 6 0 13.618513 -1.362561 -1.161968 42 1 0 13.252826 -1.180380 -2.182630 43 1 0 14.692876 -1.130110 -1.108114 44 1 0 13.465603 -2.424877 -0.920904 45 6 0 13.413423 -0.672903 1.659643 46 1 0 13.226355 -1.721251 1.933854 47 1 0 14.498572 -0.488996 1.639960 48 1 0 12.944258 -0.031759 2.419213 49 6 0 9.382571 2.833526 1.184210 50 1 0 9.612896 2.484209 2.200733 51 1 0 9.577465 3.913946 1.109928 52 1 0 8.320091 2.637450 0.980774 53 6 0 9.988665 2.622808 -1.654757 54 1 0 10.119363 3.715579 -1.647483 55 1 0 10.635279 2.178408 -2.424705 56 1 0 8.945397 2.378684 -1.901784 57 6 0 10.250901 -2.398022 -0.005072 58 8 0 10.277862 -3.538681 -0.021002 59 6 0 7.077176 -0.249747 -0.001358 60 6 0 5.774296 -0.182487 -0.006305 61 6 0 4.502921 -0.128324 -0.010320 62 6 0 3.207318 -0.084155 -0.013196 63 6 0 -4.502927 0.128414 -0.010178 64 6 0 1.931801 -0.048323 -0.015097 65 6 0 -3.207323 0.084310 -0.013095 66 6 0 -1.931804 0.048534 -0.015040 67 6 0 -0.638345 0.015408 -0.015990 68 6 0 0.638343 -0.015163 -0.016006 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2808.719141 Sum of electronic and thermal Energies= -2808.670993 Sum of electronic and thermal Enthalpies= -2808.670049 Sum of electronic and thermal Free Energies= -2808.808937 IrC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 10.885258 0.471970 0.000068 2 6 0 8.984113 0.357401 -0.002960 3 6 0 7.713227 0.258234 -0.006572 4 15 0 11.036958 -1.911486 0.023281 5 15 0 13.301952 0.339921 -0.027408 6 6 0 13.761711 -1.416049 0.354669 7 1 0 14.803545 -1.603735 0.050285 8 1 0 13.720099 -1.525542 1.450670 9 6 0 12.794501 -2.385997 -0.327494 10 1 0 12.970652 -3.425358 -0.007690 11 1 0 12.919116 -2.359786 -1.422421 12 6 0 10.023218 -2.840515 -1.176248 13 1 0 10.239794 -2.483032 -2.192922 14 1 0 10.229700 -3.919371 -1.110049 15 1 0 8.960689 -2.656708 -0.961712 16 6 0 10.648036 -2.631658 1.658833 17 1 0 9.604529 -2.396125 1.912947 18 1 0 10.787981 -3.723336 1.649260 19 1 0 11.295433 -2.182317 2.425150 20 6 0 14.250285 1.362389 1.153041 21 1 0 13.890837 1.172841 2.174555 22 1 0 15.325525 1.136026 1.091744 23 1 0 14.091334 2.425496 0.919400 24 6 0 14.039416 0.685929 -1.667755 25 1 0 15.126357 0.512769 -1.651163 26 1 0 13.574264 0.043084 -2.428404 27 1 0 13.841750 1.733109 -1.939202 28 6 0 10.935711 2.391742 0.031683 29 8 0 11.002800 3.530997 0.060003 30 77 0 -10.885255 -0.472052 -0.000009 31 6 0 -8.984111 -0.357498 -0.003302 32 6 0 6.413253 0.195291 -0.010079 33 15 0 -13.301952 -0.339998 -0.027179 34 15 0 -11.036936 1.911405 0.023248 35 6 0 -12.794520 2.385923 -0.327314 36 1 0 -12.970630 3.425286 -0.007488 37 1 0 -12.919268 2.359714 -1.422226 38 6 0 -13.761654 1.415975 0.354961 39 1 0 -14.803523 1.603664 0.050700 40 1 0 -13.719916 1.525466 1.450957 41 6 0 -14.250143 -1.362463 1.153385 42 1 0 -13.890560 -1.172929 2.174854 43 1 0 -15.325389 -1.136088 1.092230 44 1 0 -14.091234 -2.425570 0.919712 45 6 0 -14.039619 -0.685995 -1.667437 46 1 0 -13.841992 -1.733174 -1.938914 47 1 0 -15.126556 -0.512828 -1.650715 48 1 0 -13.574552 -0.043148 -2.428137 49 6 0 -10.023332 2.840440 -1.176389 50 1 0 -10.240028 2.482966 -2.193041 51 1 0 -10.229801 3.919296 -1.110157 52 1 0 -8.960779 2.656627 -0.961978 53 6 0 -10.647820 2.631554 1.658765 54 1 0 -10.787756 3.723233 1.649226 55 1 0 -11.295133 2.182206 2.425149 56 1 0 -9.604287 2.396006 1.912758 57 6 0 -10.935707 -2.391823 0.031626 58 8 0 -11.002850 -3.531075 0.059941 59 6 0 -7.713234 -0.258214 -0.006992 60 6 0 -6.413268 -0.195100 -0.010502 61 6 0 -5.140385 -0.140701 -0.013113 62 6 0 -3.848701 -0.098268 -0.015162 63 6 0 5.140365 0.140996 -0.012748 64 6 0 -2.570144 -0.061714 -0.016657 65 6 0 3.848677 0.098666 -0.014879 66 6 0 -1.282966 -0.029784 -0.017489 67 6 0 2.570117 0.062234 -0.016461 68 6 0 1.282936 0.030427 -0.017396 69 6 0 -0.000015 0.000335 -0.017783 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2846.784083 Sum of electronic and thermal Energies= -2846.735045 Sum of electronic and thermal Enthalpies= -2846.734101 Sum of electronic and thermal Free Energies= -2846.875339 IrC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -11.538840 -0.477182 -0.010716 2 6 0 -9.631617 -0.353120 -0.006329 3 6 0 -8.363021 -0.254508 0.001247 4 15 0 -11.673510 1.906689 0.021479 5 15 0 -13.957208 -0.333503 -0.021631 6 6 0 -14.400887 1.424783 0.369842 7 1 0 -15.443767 1.621321 0.074704 8 1 0 -14.350158 1.529587 1.465994 9 6 0 -13.431999 2.392249 -0.315244 10 1 0 -13.602774 3.431173 0.008832 11 1 0 -13.564208 2.370526 -1.409444 12 6 0 -10.661174 2.831589 -1.181864 13 1 0 -10.891928 2.483760 -2.198794 14 1 0 -10.853120 3.912465 -1.106542 15 1 0 -9.599343 2.632113 -0.978304 16 6 0 -11.268861 2.620504 1.655964 17 1 0 -10.226441 2.372982 1.903229 18 1 0 -11.396372 3.713659 1.649181 19 1 0 -11.916997 2.177365 2.425355 20 6 0 -14.906774 -1.356019 1.157397 21 1 0 -14.541345 -1.174899 2.178335 22 1 0 -15.980599 -1.121277 1.102730 23 1 0 -14.755838 -2.418661 0.916495 24 6 0 -14.700076 -0.666067 -1.662603 25 1 0 -15.784914 -0.480377 -1.642341 26 1 0 -14.230045 -0.025328 -2.421979 27 1 0 -14.514693 -1.714472 -1.937764 28 6 0 -11.544245 -2.397269 0.004377 29 8 0 -11.575898 -3.538173 0.020347 30 77 0 11.538794 0.477219 -0.010610 31 6 0 9.631583 0.352973 -0.006040 32 6 0 -7.058971 -0.188462 0.006214 33 15 0 13.957174 0.333773 -0.021883 34 15 0 11.673699 -1.906637 0.021518 35 6 0 13.432182 -2.392019 -0.315489 36 1 0 13.603107 -3.430938 0.008526 37 1 0 13.564221 -2.370244 -1.409708 38 6 0 14.401078 -1.424480 0.369481 39 1 0 15.443933 -1.620910 0.074182 40 1 0 14.350523 -1.529319 1.465637 41 6 0 14.906827 1.356344 1.157029 42 1 0 14.541577 1.175161 2.178020 43 1 0 15.980665 1.121704 1.102184 44 1 0 14.755754 2.418979 0.916181 45 6 0 14.699766 0.666445 -1.662957 46 1 0 14.514261 1.714844 -1.938056 47 1 0 15.784623 0.480838 -1.642864 48 1 0 14.229670 0.025693 -2.422283 49 6 0 10.661260 -2.831613 -1.181680 50 1 0 10.891821 -2.483748 -2.198641 51 1 0 10.853317 -3.912473 -1.106404 52 1 0 9.599444 -2.632238 -0.977949 53 6 0 11.269379 -2.620520 1.656055 54 1 0 11.396986 -3.713663 1.649230 55 1 0 11.917600 -2.177337 2.425349 56 1 0 10.226976 -2.373095 1.903494 57 6 0 11.544011 2.397310 0.004465 58 8 0 11.575571 3.538216 0.020431 59 6 0 8.362995 0.254257 0.001583 60 6 0 7.058950 0.188129 0.006530 61 6 0 5.788525 0.135565 0.010686 62 6 0 4.492034 0.094281 0.013873 63 6 0 -5.788544 -0.135969 0.010419 64 6 0 3.217112 0.062164 0.016226 65 6 0 -4.492051 -0.094739 0.013667 66 6 0 1.923283 0.034565 0.017722 67 6 0 -3.217129 -0.062653 0.016081 68 6 0 0.646468 0.011241 0.018457 69 6 0 -1.923299 -0.035069 0.017636 70 6 0 -0.646483 -0.011764 0.018430 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2884.823484 Sum of electronic and thermal Energies= -2884.773437 Sum of electronic and thermal Enthalpies= -2884.772493 Sum of electronic and thermal Free Energies= -2884.916302 IrC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 12.173814 0.473172 -0.000455 2 6 0 10.268924 0.360853 -0.002009 3 6 0 8.999390 0.262453 -0.004596 4 15 0 12.317729 -1.909753 0.025392 5 15 0 14.586835 0.335228 -0.028680 6 6 0 15.043833 -1.421381 0.355365 7 1 0 16.085083 -1.611637 0.050583 8 1 0 15.002581 -1.529136 1.451558 9 6 0 14.074041 -2.390619 -0.324311 10 1 0 14.247820 -3.429713 -0.002317 11 1 0 14.198447 -2.366942 -1.419326 12 6 0 11.301716 -2.838162 -1.172912 13 1 0 11.520226 -2.483333 -2.190099 14 1 0 11.503950 -3.917678 -1.104467 15 1 0 10.239808 -2.649499 -0.959509 16 6 0 11.926147 -2.628071 1.661295 17 1 0 10.883573 -2.387899 1.914955 18 1 0 12.061657 -3.720314 1.652670 19 1 0 12.575175 -2.180507 2.427279 20 6 0 15.539403 1.355716 1.150478 21 1 0 15.179778 1.167894 2.172246 22 1 0 16.614047 1.126594 1.088896 23 1 0 15.382847 2.419069 0.916306 24 6 0 15.327905 0.677231 -1.668536 25 1 0 16.414356 0.501073 -1.650771 26 1 0 14.861578 0.034893 -2.428894 27 1 0 15.133167 1.724587 -1.941416 28 6 0 12.225289 2.391495 0.029294 29 8 0 12.293501 3.531060 0.056607 30 77 0 -12.173810 -0.473144 -0.000637 31 6 0 -10.268923 -0.360801 -0.002806 32 6 0 7.697658 0.200100 -0.007522 33 15 0 -14.586841 -0.335234 -0.028051 34 15 0 -12.317747 1.909779 0.025287 35 6 0 -14.074191 2.390630 -0.323769 36 1 0 -14.247871 3.429711 -0.001682 37 1 0 -14.198985 2.366984 -1.418741 38 6 0 -15.043733 1.421355 0.356212 39 1 0 -16.085091 1.611606 0.051792 40 1 0 -15.002110 1.529075 1.452394 41 6 0 -15.538986 -1.355782 1.151397 42 1 0 -15.179011 -1.167990 2.173047 43 1 0 -16.613656 -1.126674 1.090193 44 1 0 -15.382495 -2.419124 0.917133 45 6 0 -15.328471 -0.677189 -1.667664 46 1 0 -15.133815 -1.724533 -1.940647 47 1 0 -16.414918 -0.501045 -1.649520 48 1 0 -14.862414 -0.034819 -2.428160 49 6 0 -11.302184 2.838208 -1.173382 50 1 0 -11.521060 2.483382 -2.190491 51 1 0 -11.504405 3.917721 -1.104858 52 1 0 -10.240195 2.649556 -0.960368 53 6 0 -11.925567 2.628091 1.661050 54 1 0 -12.061096 3.720332 1.652484 55 1 0 -12.574300 2.180511 2.427274 56 1 0 -10.882894 2.387933 1.914321 57 6 0 -12.225255 -2.391470 0.029083 58 8 0 -12.293447 -3.531036 0.056367 59 6 0 -8.999391 -0.262374 -0.005582 60 6 0 -7.697660 -0.199996 -0.008509 61 6 0 -6.426122 -0.147214 -0.010685 62 6 0 -5.132645 -0.107149 -0.012524 63 6 0 6.426122 0.147278 -0.009797 64 6 0 -3.855552 -0.074002 -0.013953 65 6 0 5.132647 0.107143 -0.011780 66 6 0 -2.566441 -0.046732 -0.014903 67 6 0 3.855557 0.073886 -0.013377 68 6 0 -1.285159 -0.022590 -0.015446 69 6 0 0.000005 -0.000166 -0.015510 70 6 0 2.566448 0.046506 -0.014509 71 6 0 1.285168 0.022299 -0.015218 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2922.886690 Sum of electronic and thermal Energies= -2922.835747 Sum of electronic and thermal Enthalpies= -2922.834803 Sum of electronic and thermal Free Energies= -2922.980985 IrC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 12.826124 -0.477796 0.011383 2 6 0 10.916194 -0.355812 0.005876 3 6 0 9.648744 -0.256959 -0.001727 4 15 0 12.955864 1.905483 -0.021989 5 15 0 15.241094 -0.330481 0.025453 6 6 0 15.684207 1.428065 -0.366929 7 1 0 16.726457 1.625920 -0.070460 8 1 0 15.634847 1.531652 -1.463258 9 6 0 14.713200 2.395369 0.315403 10 1 0 14.882645 3.434036 -0.010212 11 1 0 14.844279 2.375508 1.409772 12 6 0 11.941275 2.830101 1.179911 13 1 0 12.172305 2.483663 2.197244 14 1 0 12.130756 3.911339 1.103577 15 1 0 10.880019 2.627723 0.976209 16 6 0 12.550633 2.618569 -1.656805 17 1 0 11.508946 2.368286 -1.904402 18 1 0 12.675566 3.712026 -1.650408 19 1 0 13.200100 2.176442 -2.425646 20 6 0 16.194630 -1.351370 -1.152197 21 1 0 15.829799 -1.171223 -2.173512 22 1 0 17.268026 -1.114910 -1.096519 23 1 0 16.045069 -2.414221 -0.911346 24 6 0 15.986076 -0.660697 1.666167 25 1 0 17.070693 -0.473739 1.645553 26 1 0 15.515339 -0.020081 2.425205 27 1 0 15.801844 -1.709055 1.942287 28 6 0 12.835673 -2.396547 -0.003298 29 8 0 12.870817 -3.537685 -0.019219 30 77 0 -12.826107 0.477806 0.011375 31 6 0 -10.916181 0.355751 0.006057 32 6 0 8.343572 -0.190927 -0.006938 33 15 0 -15.241084 0.330584 0.025441 34 15 0 -12.955934 -1.905469 -0.022024 35 6 0 -14.713288 -2.395292 0.315369 36 1 0 -14.882772 -3.433949 -0.010257 37 1 0 -14.844361 -2.375438 1.409738 38 6 0 -15.684264 -1.427944 -0.366948 39 1 0 -16.726520 -1.625764 -0.070474 40 1 0 -15.634915 -1.531526 -1.463278 41 6 0 -16.194562 1.351511 -1.152222 42 1 0 -15.829724 1.171345 -2.173531 43 1 0 -17.267969 1.115098 -1.096558 44 1 0 -16.044958 2.414355 -0.911372 45 6 0 -15.986065 0.660830 1.666149 46 1 0 -15.801781 1.709176 1.942277 47 1 0 -17.070691 0.473927 1.645527 48 1 0 -15.515365 0.020185 2.425186 49 6 0 -11.941380 -2.830132 1.179870 50 1 0 -12.172393 -2.483687 2.197203 51 1 0 -12.130908 -3.911362 1.103534 52 1 0 -10.880116 -2.627800 0.976167 53 6 0 -12.550731 -2.618558 -1.656846 54 1 0 -12.675703 -3.712010 -1.650458 55 1 0 -13.200183 -2.176400 -2.425681 56 1 0 -11.509036 -2.368309 -1.904443 57 6 0 -12.835586 2.396554 -0.003400 58 8 0 -12.870706 3.537693 -0.019328 59 6 0 -9.648735 0.256844 -0.001496 60 6 0 -8.343565 0.190756 -0.006699 61 6 0 -7.074148 0.138441 -0.011258 62 6 0 -5.776690 0.098310 -0.014925 63 6 0 7.074154 -0.138612 -0.011474 64 6 0 3.208081 -0.043800 -0.019984 65 6 0 5.776698 -0.098444 -0.015099 66 6 0 4.502570 -0.068212 -0.017935 67 6 0 -0.638597 0.007641 -0.022027 68 6 0 0.638605 -0.007753 -0.022045 69 6 0 1.931636 -0.024693 -0.021355 70 6 0 -4.502562 0.068105 -0.017804 71 6 0 -3.208073 0.043689 -0.019893 72 6 0 -1.931628 0.024585 -0.021301 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2960.927233 Sum of electronic and thermal Energies= -2960.875287 Sum of electronic and thermal Enthalpies= -2960.874343 Sum of electronic and thermal Free Energies= -2961.023098 IrC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -13.461890 -0.474135 -0.001345 2 6 0 -11.553654 -0.363089 -0.001656 3 6 0 -10.285408 -0.264387 -0.003385 4 15 0 -13.599427 1.908238 0.026960 5 15 0 -15.871607 -0.331585 -0.030000 6 6 0 -16.326524 1.425417 0.356144 7 1 0 -17.367380 1.617724 0.051296 8 1 0 -16.285383 1.531456 1.452518 9 6 0 -15.354818 2.394364 -0.321360 10 1 0 -15.526655 3.433141 0.002733 11 1 0 -15.479248 2.373057 -1.416427 12 6 0 -12.581865 2.836255 -1.170523 13 1 0 -12.802248 2.483699 -2.188091 14 1 0 -12.780526 3.916303 -1.100086 15 1 0 -11.520439 2.643492 -0.958383 16 6 0 -13.205224 2.624975 1.663072 17 1 0 -12.163394 2.380865 1.916081 18 1 0 -13.336991 3.717681 1.655313 19 1 0 -13.855427 2.178886 2.428922 20 6 0 -16.827517 -1.350708 1.148006 21 1 0 -16.467565 -1.164546 2.169956 22 1 0 -17.901691 -1.119346 1.086444 23 1 0 -16.672931 -2.414200 0.913139 24 6 0 -16.616037 -0.669961 -1.669356 25 1 0 -17.702100 -0.491468 -1.650383 26 1 0 -16.148966 -0.027828 -2.429425 27 1 0 -16.423629 -1.717361 -1.943717 28 6 0 -13.513923 -2.391209 0.026582 29 8 0 -13.582961 -3.531060 0.052783 30 77 0 13.461896 0.474059 -0.001372 31 6 0 11.553659 0.363034 -0.001684 32 6 0 -8.982130 -0.201613 -0.005576 33 15 0 15.871613 0.331486 -0.029848 34 15 0 13.599410 -1.908315 0.026888 35 6 0 15.354830 -2.394455 -0.321262 36 1 0 15.526628 -3.433235 0.002841 37 1 0 15.479362 -2.373142 -1.416317 38 6 0 16.326483 -1.425520 0.356334 39 1 0 17.367363 -1.617835 0.051570 40 1 0 16.285252 -1.531563 1.452703 41 6 0 16.827436 1.350601 1.148237 42 1 0 16.467410 1.164424 2.170158 43 1 0 17.901615 1.119245 1.086750 44 1 0 16.672863 2.414096 0.913375 45 6 0 16.616178 0.669849 -1.669144 46 1 0 16.423802 1.717249 -1.943526 47 1 0 17.702238 0.491346 -1.650081 48 1 0 16.149162 0.027715 -2.429246 49 6 0 12.581962 -2.836294 -1.170720 50 1 0 12.802453 -2.483717 -2.188258 51 1 0 12.780602 -3.916347 -1.100288 52 1 0 11.520517 -2.643523 -0.958684 53 6 0 13.205026 -2.625087 1.662941 54 1 0 13.336785 -3.717793 1.655170 55 1 0 13.855149 -2.179022 2.428873 56 1 0 12.163171 -2.380974 1.915844 57 6 0 13.513951 2.391138 0.026411 58 8 0 13.583012 3.530988 0.052551 59 6 0 10.285412 0.264358 -0.003432 60 6 0 8.982131 0.201627 -0.005634 61 6 0 7.711854 0.149189 -0.007204 62 6 0 6.416785 0.110139 -0.008636 63 6 0 -7.711856 -0.149104 -0.007149 64 6 0 5.141044 0.078795 -0.009836 65 6 0 -6.416790 -0.109964 -0.008586 66 6 0 3.850233 0.054218 -0.010780 67 6 0 -5.141051 -0.078521 -0.009792 68 6 0 -1.283447 -0.015692 -0.011860 69 6 0 -3.850242 -0.053827 -0.010748 70 6 0 -2.570463 -0.033238 -0.011459 71 6 0 -0.000007 0.000354 -0.011987 72 6 0 2.570452 0.033765 -0.011474 73 6 0 1.283433 0.016350 -0.011857 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2998.989006 Sum of electronic and thermal Energies= -2998.936162 Sum of electronic and thermal Enthalpies= -2998.935217 Sum of electronic and thermal Free Energies= -2999.086358 IrC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 14.113242 -0.478359 0.012547 2 6 0 12.200770 -0.357617 0.006007 3 6 0 10.934418 -0.258075 -0.001907 4 15 0 14.238985 1.904330 -0.021938 5 15 0 16.525089 -0.328273 0.028884 6 6 0 16.967975 1.430398 -0.364526 7 1 0 18.009785 1.629245 -0.067161 8 1 0 16.919564 1.532843 -1.461007 9 6 0 15.995462 2.397783 0.315552 10 1 0 16.163850 3.436166 -0.011536 11 1 0 16.125815 2.379615 1.410039 12 6 0 13.222856 2.828888 1.178916 13 1 0 13.454387 2.483731 2.196567 14 1 0 13.410224 3.910424 1.101562 15 1 0 12.162041 2.624004 0.975399 16 6 0 13.832907 2.616846 -1.656929 17 1 0 12.791758 2.364282 -1.904511 18 1 0 13.955732 3.710550 -1.650916 19 1 0 14.483268 2.175508 -2.425466 20 6 0 17.481797 -1.347951 -1.147618 21 1 0 17.117363 -1.168670 -2.169226 22 1 0 18.554865 -1.110166 -1.091230 23 1 0 17.333292 -2.410944 -0.906711 24 6 0 17.272310 -0.656358 1.669223 25 1 0 18.356769 -0.468525 1.648006 26 1 0 16.801276 -0.015645 2.428002 27 1 0 17.088923 -1.704597 1.946373 28 6 0 14.125765 -2.395894 -0.001670 29 8 0 14.163500 -3.537259 -0.017540 30 77 0 -14.113211 0.478425 0.012554 31 6 0 -12.200747 0.357562 0.006063 32 6 0 9.628177 -0.191244 -0.007540 33 15 0 -16.525068 0.328488 0.029114 34 15 0 -14.239102 -1.904254 -0.022097 35 6 0 -15.995565 -2.397617 0.315599 36 1 0 -16.164057 -3.435974 -0.011517 37 1 0 -16.125777 -2.379494 1.410104 38 6 0 -16.968105 -1.430143 -0.364311 39 1 0 -18.009891 -1.628940 -0.066827 40 1 0 -16.919836 -1.532544 -1.460802 41 6 0 -17.481818 1.348257 -1.147274 42 1 0 -17.117487 1.168983 -2.168919 43 1 0 -18.554896 1.110535 -1.090797 44 1 0 -17.333228 2.411234 -0.906350 45 6 0 -17.272117 0.656575 1.669531 46 1 0 -17.088638 1.704796 1.946692 47 1 0 -18.356590 0.468812 1.648409 48 1 0 -16.801053 0.015813 2.428248 49 6 0 -13.222874 -2.828958 1.178561 50 1 0 -13.454252 -2.483859 2.196266 51 1 0 -13.410319 -3.910476 1.101154 52 1 0 -12.162072 -2.624125 0.974920 53 6 0 -13.833289 -2.616682 -1.657192 54 1 0 -13.956181 -3.710379 -1.651240 55 1 0 -14.483726 -2.175248 -2.425609 56 1 0 -12.792158 -2.364165 -1.904896 57 6 0 -14.125616 2.395957 -0.002061 58 8 0 -14.163299 3.537322 -0.018099 59 6 0 -10.934401 0.257949 -0.001871 60 6 0 -9.628163 0.191052 -0.007516 61 6 0 -8.359761 0.138107 -0.012422 62 6 0 -7.061311 0.097848 -0.016466 63 6 0 8.359772 -0.138363 -0.012443 64 6 0 -5.788077 0.068168 -0.019774 65 6 0 7.061320 -0.098169 -0.016486 66 6 0 -4.492765 0.045404 -0.022384 67 6 0 5.788085 -0.068546 -0.019795 68 6 0 1.923477 -0.015991 -0.025651 69 6 0 4.492772 -0.045831 -0.022405 70 6 0 3.216955 -0.029244 -0.024352 71 6 0 -3.216949 0.028780 -0.024332 72 6 0 -1.923471 0.015499 -0.025636 73 6 0 -0.646436 0.004883 -0.026290 74 6 0 0.646441 -0.005390 -0.026297 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3037.030494 Sum of electronic and thermal Energies= -3036.976653 Sum of electronic and thermal Enthalpies= -3036.975709 Sum of electronic and thermal Free Energies= -3037.129416 IrCC in triplet : IrC4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 3.805910 -0.429035 -0.014693 2 6 0 1.924444 -0.224926 -0.012476 3 6 0 0.647186 -0.072018 -0.007729 4 15 0 4.101215 1.948832 0.030414 5 15 0 6.249794 -0.431055 0.037206 6 6 0 6.796126 1.305669 -0.306176 7 1 0 7.845743 1.432472 0.003597 8 1 0 6.763873 1.441800 -1.399474 9 6 0 5.880107 2.306808 0.400483 10 1 0 6.112226 3.343142 0.107944 11 1 0 5.999731 2.246551 1.494481 12 6 0 3.132223 2.891696 1.254111 13 1 0 3.312364 2.484838 2.259265 14 1 0 3.411481 3.955976 1.230362 15 1 0 2.062666 2.789568 1.020787 16 6 0 3.761763 2.723966 -1.589335 17 1 0 2.705873 2.565602 -1.851126 18 1 0 3.974261 3.803367 -1.551490 19 1 0 4.381527 2.253955 -2.365959 20 6 0 7.142718 -1.489182 -1.151912 21 1 0 6.804365 -1.265666 -2.173799 22 1 0 8.227907 -1.321431 -1.078285 23 1 0 6.927352 -2.545546 -0.933492 24 6 0 6.923002 -0.849551 1.685876 25 1 0 8.018968 -0.747380 1.689977 26 1 0 6.488293 -0.188950 2.449406 27 1 0 6.654761 -1.886502 1.935290 28 6 0 3.782295 -2.357430 -0.123906 29 8 0 3.797318 -3.493891 -0.203441 30 77 0 -3.805930 0.429075 -0.014587 31 6 0 -1.924460 0.225020 -0.012411 32 6 0 -0.647208 0.072061 -0.007708 33 15 0 -6.249818 0.430960 0.037364 34 15 0 -4.101113 -1.948812 0.030689 35 6 0 -5.879967 -2.306841 0.400873 36 1 0 -6.112049 -3.343220 0.108466 37 1 0 -5.999553 -2.246455 1.494869 38 6 0 -6.796050 -1.305824 -0.305873 39 1 0 -7.845659 -1.432662 0.003916 40 1 0 -6.763792 -1.442049 -1.399159 41 6 0 -7.142822 1.488930 -1.151832 42 1 0 -6.804465 1.265346 -2.173703 43 1 0 -8.227999 1.321116 -1.078180 44 1 0 -6.927519 2.545326 -0.933506 45 6 0 -6.923034 0.849527 1.686011 46 1 0 -6.654829 1.886500 1.935373 47 1 0 -8.018996 0.747316 1.690124 48 1 0 -6.488296 0.188978 2.449572 49 6 0 -3.132010 -2.891555 1.254389 50 1 0 -3.312117 -2.484641 2.259527 51 1 0 -3.411219 -3.955850 1.230722 52 1 0 -2.062470 -2.789392 1.021003 53 6 0 -3.761736 -2.724016 -1.589039 54 1 0 -3.974174 -3.803427 -1.551123 55 1 0 -4.381588 -2.254075 -2.365637 56 1 0 -2.705876 -2.565608 -1.850922 57 6 0 -3.782412 2.357464 -0.123930 58 8 0 -3.797496 3.493919 -0.203536 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2428.185132 Sum of electronic and thermal Energies= -2428.146522 Sum of electronic and thermal Enthalpies= -2428.145578 Sum of electronic and thermal Free Energies= -2428.262975 IrC5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 4.488986 -0.451400 -0.124556 2 6 0 2.568005 -0.240686 -0.180029 3 6 0 1.294583 -0.118419 -0.128642 4 15 0 4.742186 1.928261 -0.181321 5 15 0 6.860824 -0.413209 0.394598 6 6 0 7.453926 1.318467 0.097278 7 1 0 8.411170 1.476297 0.619216 8 1 0 7.659066 1.404606 -0.982390 9 6 0 6.400993 2.339059 0.537488 10 1 0 6.688641 3.362808 0.249745 11 1 0 6.282110 2.334122 1.633287 12 6 0 3.530603 2.934425 0.735831 13 1 0 3.502331 2.610954 1.786033 14 1 0 3.796642 4.000816 0.683426 15 1 0 2.535092 2.781855 0.295609 16 6 0 4.754176 2.589608 -1.885316 17 1 0 3.780964 2.385844 -2.354564 18 1 0 4.938554 3.674638 -1.876499 19 1 0 5.533321 2.090817 -2.479331 20 6 0 7.989815 -1.500458 -0.543189 21 1 0 7.868780 -1.324523 -1.621796 22 1 0 9.035101 -1.308305 -0.256660 23 1 0 7.744484 -2.551059 -0.328579 24 6 0 7.185829 -0.757618 2.160269 25 1 0 8.255634 -0.623607 2.381885 26 1 0 6.591239 -0.082099 2.791173 27 1 0 6.893059 -1.792346 2.390000 28 6 0 4.381377 -2.379952 -0.083071 29 8 0 4.337654 -3.517757 -0.057408 30 77 0 -4.489141 0.451558 -0.124579 31 6 0 -2.568089 0.241485 -0.180088 32 6 0 -1.294639 0.119528 -0.128658 33 6 0 -0.000025 0.000589 -0.113958 34 15 0 -6.860949 0.412574 0.394649 35 15 0 -4.741574 -1.928183 -0.181436 36 6 0 -6.400220 -2.339550 0.537417 37 1 0 -6.687546 -3.363382 0.249647 38 1 0 -6.281296 -2.334619 1.633213 39 6 0 -7.453502 -1.319284 0.097290 40 1 0 -8.410672 -1.477440 0.619265 41 1 0 -7.658664 -1.405452 -0.982372 42 6 0 -7.990337 1.499494 -0.543041 43 1 0 -7.869295 1.323643 -1.621662 44 1 0 -9.035546 1.306989 -0.256472 45 1 0 -7.745338 2.550166 -0.328401 46 6 0 -7.185995 0.756816 2.160345 47 1 0 -6.893548 1.791630 2.390101 48 1 0 -8.255747 0.622454 2.382000 49 1 0 -6.591161 0.081466 2.791201 50 6 0 -3.529631 -2.933995 0.735627 51 1 0 -3.501427 -2.610559 1.785842 52 1 0 -3.795329 -4.000469 0.683186 53 1 0 -2.534184 -2.781083 0.295378 54 6 0 -4.753411 -2.589452 -1.885462 55 1 0 -4.937433 -3.674543 -1.876695 56 1 0 -5.532742 -2.090886 -2.479421 57 1 0 -3.780284 -2.385345 -2.354736 58 6 0 -4.382153 2.380140 -0.082968 59 8 0 -4.338805 3.517958 -0.057252 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2466.214180 Sum of electronic and thermal Energies= -2466.174269 Sum of electronic and thermal Enthalpies= -2466.173325 Sum of electronic and thermal Free Energies= -2466.292828 IrC6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -5.094895 0.448463 -0.006513 2 6 0 -3.208670 0.283755 -0.002695 3 6 0 -1.930807 0.157276 0.002124 4 15 0 -5.334022 -1.934035 0.002978 5 15 0 -7.533173 0.395212 0.031914 6 6 0 -8.041845 -1.349431 -0.330609 7 1 0 -9.088883 -1.502482 -0.024308 8 1 0 -8.004566 -1.473099 -1.425238 9 6 0 -7.104968 -2.338143 0.366075 10 1 0 -7.314168 -3.376062 0.062114 11 1 0 -7.227181 -2.292194 1.460554 12 6 0 -4.346771 -2.874224 1.214468 13 1 0 -4.540468 -2.488360 2.225378 14 1 0 -4.599027 -3.944597 1.172166 15 1 0 -3.279243 -2.741318 0.987524 16 6 0 -4.976594 -2.682436 -1.625931 17 1 0 -3.924777 -2.495324 -1.885397 18 1 0 -5.162801 -3.767040 -1.602359 19 1 0 -5.607114 -2.216999 -2.396650 20 6 0 -8.445394 1.442682 -1.152644 21 1 0 -8.097320 1.234748 -2.174546 22 1 0 -9.527082 1.251351 -1.085585 23 1 0 -8.252910 2.501562 -0.925253 24 6 0 -8.229776 0.782858 1.678982 25 1 0 -9.322657 0.651778 1.676110 26 1 0 -7.781538 0.128380 2.439915 27 1 0 -7.990127 1.824386 1.938211 28 6 0 -5.103516 2.377207 -0.071042 29 8 0 -5.140515 3.515147 -0.120327 30 77 0 5.094898 -0.448461 -0.006477 31 6 0 3.208665 -0.283864 -0.002683 32 6 0 -0.637267 0.050528 0.004270 33 15 0 7.533179 -0.395137 0.031923 34 15 0 5.333953 1.934043 0.002967 35 6 0 7.104898 2.338220 0.365984 36 1 0 7.314058 3.376134 0.061973 37 1 0 7.227144 2.292326 1.460463 38 6 0 8.041792 1.349512 -0.330679 39 1 0 9.088826 1.502607 -0.024391 40 1 0 8.004493 1.473144 -1.425310 41 6 0 8.445341 -1.442624 -1.152667 42 1 0 8.097238 -1.234679 -2.174558 43 1 0 9.527035 -1.251314 -1.085646 44 1 0 8.252849 -2.501503 -0.925275 45 6 0 8.229918 -0.782694 1.678951 46 1 0 7.990367 -1.824229 1.938244 47 1 0 9.322788 -0.651532 1.675974 48 1 0 7.781694 -0.128212 2.439892 49 6 0 4.346724 2.874267 1.214440 50 1 0 4.540603 2.488577 2.225383 51 1 0 4.598818 3.944670 1.171952 52 1 0 3.279187 2.741168 0.987652 53 6 0 4.976418 2.682323 -1.625975 54 1 0 5.162464 3.766956 -1.602473 55 1 0 5.607000 2.216934 -2.396671 56 1 0 3.924627 2.495039 -1.885426 57 6 0 5.103667 -2.377197 -0.071046 58 8 0 5.140806 -3.515133 -0.120367 59 6 0 1.930789 -0.157513 0.002172 60 6 0 0.637240 -0.050880 0.004280 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2504.296833 Sum of electronic and thermal Energies= -2504.256309 Sum of electronic and thermal Enthalpies= -2504.255365 Sum of electronic and thermal Free Energies= -2504.376359 IrC7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 5.751325 -0.459612 -0.017126 2 6 0 3.851548 -0.320407 0.004479 3 6 0 2.574183 -0.206902 0.025809 4 15 0 5.937013 1.924914 -0.036203 5 15 0 8.185025 -0.358998 -0.006352 6 6 0 8.654329 1.393223 -0.385535 7 1 0 9.700145 1.569679 -0.088020 8 1 0 8.606515 1.508021 -1.480713 9 6 0 7.702465 2.368290 0.310171 10 1 0 7.889494 3.407775 -0.002911 11 1 0 7.832888 2.333127 1.404149 12 6 0 4.939913 2.858543 1.171796 13 1 0 5.152179 2.490756 2.185690 14 1 0 5.165816 3.933930 1.112538 15 1 0 3.873921 2.696208 0.957338 16 6 0 5.552925 2.648101 -1.670236 17 1 0 4.505141 2.429555 -1.921603 18 1 0 5.710061 3.737427 -1.659552 19 1 0 6.191369 2.190724 -2.439323 20 6 0 9.106693 -1.395745 -1.193297 21 1 0 8.745480 -1.199980 -2.213014 22 1 0 10.185175 -1.183844 -1.136953 23 1 0 8.935437 -2.456620 -0.958348 24 6 0 8.910221 -0.719849 1.635176 25 1 0 9.999379 -0.561162 1.618682 26 1 0 8.454147 -0.071956 2.397017 27 1 0 8.699467 -1.765310 1.903320 28 6 0 5.774046 -2.389220 -0.054136 29 8 0 5.817177 -3.527505 -0.085667 30 77 0 -5.760829 0.449421 0.142869 31 6 0 -3.852106 0.270541 0.190747 32 6 0 1.279720 -0.122100 0.048604 33 15 0 -8.152653 0.403283 -0.263984 34 15 0 -5.975118 -1.930065 0.057267 35 6 0 -7.782249 -2.339002 0.079027 36 1 0 -7.933320 -3.370235 -0.277748 37 1 0 -8.102134 -2.312484 1.133532 38 6 0 -8.576572 -1.332762 -0.757052 39 1 0 -9.661828 -1.491663 -0.654448 40 1 0 -8.336017 -1.430481 -1.828128 41 6 0 -8.802734 1.480967 -1.584747 42 1 0 -8.249079 1.295838 -2.516255 43 1 0 -9.874404 1.290535 -1.747400 44 1 0 -8.663836 2.533540 -1.296972 45 6 0 -9.172985 0.758324 1.214965 46 1 0 -8.993886 1.793441 1.540581 47 1 0 -10.241660 0.630381 0.983784 48 1 0 -8.892777 0.085521 2.038025 49 6 0 -5.217875 -2.878534 1.417905 50 1 0 -5.607415 -2.520106 2.381313 51 1 0 -5.431836 -3.952541 1.308811 52 1 0 -4.130291 -2.717654 1.400108 53 6 0 -5.313780 -2.653391 -1.484438 54 1 0 -5.494755 -3.738595 -1.511696 55 1 0 -5.787810 -2.177583 -2.354452 56 1 0 -4.232785 -2.458939 -1.533935 57 6 0 -5.729779 2.382458 0.158793 58 8 0 -5.738750 3.521443 0.157650 59 6 0 -2.581812 0.142336 0.145408 60 6 0 -1.282150 0.048372 0.106355 61 6 0 -0.004399 -0.038442 0.076471 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2542.331918 Sum of electronic and thermal Energies= -2542.290194 Sum of electronic and thermal Enthalpies= -2542.289250 Sum of electronic and thermal Free Energies= -2542.413372 IrC8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -6.383918 0.459575 -0.003268 2 6 0 -4.493391 0.317194 0.001720 3 6 0 -3.216347 0.204580 0.006762 4 15 0 -6.587924 -1.924560 -0.006108 5 15 0 -8.816662 0.373076 0.028144 6 6 0 -9.302921 -1.377005 -0.341083 7 1 0 -10.348173 -1.544730 -0.036560 8 1 0 -9.262529 -1.496244 -1.436097 9 6 0 -8.353731 -2.356343 0.352331 10 1 0 -8.548952 -3.395669 0.043848 11 1 0 -8.477705 -2.316406 1.446879 12 6 0 -5.589939 -2.858973 1.201391 13 1 0 -5.792634 -2.483290 2.214370 14 1 0 -5.824596 -3.932942 1.150636 15 1 0 -4.524053 -2.706762 0.978934 16 6 0 -6.217896 -2.661513 -1.637743 17 1 0 -5.169126 -2.455563 -1.895465 18 1 0 -6.386029 -3.749136 -1.619587 19 1 0 -6.855255 -2.202441 -2.406678 20 6 0 -9.741660 1.409894 -1.156472 21 1 0 -9.388006 1.208539 -2.177769 22 1 0 -10.820895 1.204200 -1.092579 23 1 0 -9.563221 2.470796 -0.927034 24 6 0 -9.528873 0.745321 1.672577 25 1 0 -10.619423 0.596170 1.664627 26 1 0 -9.072979 0.096590 2.433861 27 1 0 -9.307232 1.789864 1.935603 28 6 0 -6.410954 2.386336 -0.053886 29 8 0 -6.460522 3.524589 -0.094000 30 77 0 6.383908 -0.459570 -0.003368 31 6 0 4.493383 -0.317160 0.001665 32 6 0 -1.921299 0.118294 0.009967 33 15 0 8.816656 -0.373115 0.028030 34 15 0 6.587958 1.924563 -0.005972 35 6 0 8.353775 2.356274 0.352500 36 1 0 8.549010 3.395631 0.044131 37 1 0 8.477763 2.316211 1.447042 38 6 0 9.302937 1.376995 -0.341035 39 1 0 10.348198 1.544675 -0.036519 40 1 0 9.262523 1.496346 -1.436037 41 6 0 9.741629 -1.409834 -1.156692 42 1 0 9.387976 -1.208368 -2.177967 43 1 0 10.820868 -1.204166 -1.092780 44 1 0 9.563170 -2.470756 -0.927361 45 6 0 9.528868 -0.745518 1.672425 46 1 0 9.307176 -1.790068 1.935378 47 1 0 10.619425 -0.596424 1.664474 48 1 0 9.073016 -0.096818 2.433760 49 6 0 5.589995 2.858883 1.201615 50 1 0 5.792680 2.483093 2.214557 51 1 0 5.824680 3.932852 1.150969 52 1 0 4.524106 2.706722 0.979142 53 6 0 6.217953 2.661671 -1.637542 54 1 0 6.386123 3.749287 -1.619290 55 1 0 6.855302 2.202643 -2.406511 56 1 0 5.169178 2.455777 -1.895288 57 6 0 6.410917 -2.386323 -0.054254 58 8 0 6.460466 -3.524573 -0.094517 59 6 0 3.216341 -0.204531 0.006728 60 6 0 1.921293 -0.118233 0.009949 61 6 0 0.645095 -0.039282 0.011453 62 6 0 -0.645100 0.039350 0.011458 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2580.405750 Sum of electronic and thermal Energies= -2580.363316 Sum of electronic and thermal Enthalpies= -2580.362372 Sum of electronic and thermal Free Energies= -2580.487871 IrC9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -7.040526 0.466213 0.008878 2 6 0 -5.138389 0.328973 0.005292 3 6 0 -3.864471 0.217848 -0.000365 4 15 0 -7.215765 -1.918016 -0.019012 5 15 0 -9.471199 0.357471 0.015076 6 6 0 -9.934414 -1.395182 -0.371322 7 1 0 -10.980252 -1.576275 -0.076770 8 1 0 -9.883634 -1.505626 -1.466823 9 6 0 -8.980459 -2.370174 0.322141 10 1 0 -9.164038 -3.409026 0.004918 11 1 0 -9.112861 -2.339396 1.416036 12 6 0 -6.217227 -2.850994 1.188544 13 1 0 -6.434421 -2.487958 2.203112 14 1 0 -6.436333 -3.927516 1.124828 15 1 0 -5.151674 -2.681063 0.977778 16 6 0 -6.824847 -2.636935 -1.653464 17 1 0 -5.777906 -2.411397 -1.902330 18 1 0 -6.975154 -3.727212 -1.645112 19 1 0 -7.464586 -2.181852 -2.422847 20 6 0 -10.393738 1.393943 -1.171667 21 1 0 -10.027775 1.202905 -2.190588 22 1 0 -11.471587 1.177693 -1.120097 23 1 0 -10.227070 2.454689 -0.932870 24 6 0 -10.205728 0.709895 1.654658 25 1 0 -11.293951 0.545369 1.633603 26 1 0 -9.749119 0.062420 2.416546 27 1 0 -10.001387 1.755671 1.926516 28 6 0 -7.058703 2.394602 -0.013680 29 8 0 -7.099097 3.533497 -0.035033 30 77 0 7.040538 -0.466220 0.009381 31 6 0 5.138398 -0.329033 0.005677 32 6 0 -2.565082 0.139210 -0.004486 33 15 0 9.471212 -0.357412 0.014740 34 15 0 7.215712 1.918024 -0.017931 35 6 0 8.980517 2.370133 0.322704 36 1 0 9.163952 3.409077 0.005701 37 1 0 9.113321 2.339056 1.416542 38 6 0 9.934242 1.395352 -0.371375 39 1 0 10.980185 1.576397 -0.077165 40 1 0 9.883053 1.506084 -1.466828 41 6 0 10.393367 -1.393568 -1.172578 42 1 0 10.027044 -1.202288 -2.191324 43 1 0 11.471228 -1.177301 -1.121329 44 1 0 10.226811 -2.454378 -0.933985 45 6 0 10.206316 -0.710218 1.653981 46 1 0 10.002069 -1.756057 1.925668 47 1 0 11.294531 -0.545689 1.632583 48 1 0 9.749973 -0.062918 2.416177 49 6 0 6.217581 2.850665 1.190222 50 1 0 6.435136 2.487360 2.204615 51 1 0 6.436647 3.927208 1.126718 52 1 0 5.151956 2.680774 0.979783 53 6 0 6.824207 2.637356 -1.652060 54 1 0 6.974518 3.727631 -1.643484 55 1 0 7.463674 2.182466 -2.421782 56 1 0 5.777179 2.411881 -1.900615 57 6 0 7.058768 -2.394604 -0.013539 58 8 0 7.099184 -3.533494 -0.035120 59 6 0 3.864477 -0.217949 -0.000023 60 6 0 2.565087 -0.139332 -0.004255 61 6 0 1.287532 -0.066454 -0.006352 62 6 0 -1.287528 0.066326 -0.006465 63 6 0 0.000003 -0.000066 -0.007418 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2618.442519 Sum of electronic and thermal Energies= -2618.398919 Sum of electronic and thermal Enthalpies= -2618.397975 Sum of electronic and thermal Free Energies= -2618.526398 IrC10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 7.672625 -0.465841 -0.002129 2 6 0 5.778005 -0.336853 0.003063 3 6 0 4.502287 -0.232242 0.008158 4 15 0 7.853860 1.918601 -0.012478 5 15 0 10.100240 -0.358750 0.026419 6 6 0 10.573337 1.394478 -0.347078 7 1 0 11.617188 1.571233 -0.042943 8 1 0 10.531817 1.510562 -1.442396 9 6 0 9.616138 2.368450 0.343087 10 1 0 9.802755 3.408311 0.031038 11 1 0 9.740706 2.333078 1.437746 12 6 0 6.848900 2.849411 1.192331 13 1 0 7.057317 2.480441 2.206618 14 1 0 7.071844 3.925582 1.136078 15 1 0 5.784322 2.684321 0.972800 16 6 0 7.475784 2.648711 -1.645605 17 1 0 6.429178 2.430357 -1.902076 18 1 0 7.631983 3.738143 -1.630695 19 1 0 8.117538 2.194053 -2.413529 20 6 0 11.034392 -1.388651 -1.157582 21 1 0 10.677721 -1.191709 -2.178687 22 1 0 12.111926 -1.173789 -1.095159 23 1 0 10.864750 -2.450730 -0.926865 24 6 0 10.822505 -0.720826 1.669145 25 1 0 11.911471 -0.560616 1.657882 26 1 0 10.362024 -0.075442 2.430505 27 1 0 10.611844 -1.766954 1.934852 28 6 0 7.710192 -2.390469 -0.045293 29 8 0 7.767040 -3.528992 -0.080618 30 77 0 -7.672610 0.465834 -0.001515 31 6 0 -5.777992 0.336785 0.003401 32 6 0 3.205689 -0.157276 0.011965 33 15 0 -10.100222 0.358824 0.027244 34 15 0 -7.853931 -1.918597 -0.012419 35 6 0 -9.616193 -2.368468 0.343204 36 1 0 -9.802879 -3.408247 0.030922 37 1 0 -9.740652 -2.333353 1.437883 38 6 0 -10.573420 -1.394295 -0.346634 39 1 0 -11.617247 -1.571086 -0.042441 40 1 0 -10.532008 -1.510113 -1.441985 41 6 0 -11.034455 1.389048 -1.156413 42 1 0 -10.677887 1.192360 -2.177603 43 1 0 -12.111989 1.174200 -1.093943 44 1 0 -10.864763 2.451064 -0.925437 45 6 0 -10.822325 0.720532 1.670124 46 1 0 -10.611639 1.766603 1.936039 47 1 0 -11.911292 0.560325 1.658927 48 1 0 -10.361775 0.074981 2.431300 49 6 0 -6.848887 -2.849730 1.192070 50 1 0 -7.057199 -2.481004 2.206467 51 1 0 -7.071865 -3.925881 1.135573 52 1 0 -5.784326 -2.684614 0.972479 53 6 0 -7.476030 -2.648335 -1.645752 54 1 0 -7.632248 -3.737767 -1.631078 55 1 0 -8.117847 -2.193489 -2.413512 56 1 0 -6.429443 -2.429943 -1.902271 57 6 0 -7.710123 2.390479 -0.044058 58 8 0 -7.766901 3.529017 -0.079014 59 6 0 -4.502276 0.232136 0.008351 60 6 0 -3.205680 0.157141 0.012088 61 6 0 1.929577 -0.090725 0.014303 62 6 0 0.639285 -0.029073 0.015499 63 6 0 -1.929569 0.090574 0.014375 64 6 0 -0.639277 0.028915 0.015525 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2656.512861 Sum of electronic and thermal Energies= -2656.468526 Sum of electronic and thermal Enthalpies= -2656.467582 Sum of electronic and thermal Free Energies= -2656.597793 IrC11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 8.327048 -0.470133 0.006504 2 6 0 6.423537 -0.342889 0.005876 3 6 0 5.150714 -0.238285 0.003511 4 15 0 8.487934 1.914013 -0.021662 5 15 0 10.753488 -0.348053 0.019845 6 6 0 11.210562 1.406922 -0.365496 7 1 0 12.254430 1.593287 -0.067296 8 1 0 11.163049 1.516455 -1.461247 9 6 0 10.249155 2.378061 0.323248 10 1 0 10.428048 3.417377 0.004850 11 1 0 10.378401 2.349636 1.417587 12 6 0 7.481496 2.843697 1.182266 13 1 0 7.699178 2.483794 2.197845 14 1 0 7.693358 3.921562 1.116986 15 1 0 6.417517 2.665894 0.970023 16 6 0 8.096473 2.631172 -1.657083 17 1 0 7.051467 2.398825 -1.907887 18 1 0 8.239921 3.722374 -1.649004 19 1 0 8.740446 2.179450 -2.424918 20 6 0 11.687075 -1.377927 -1.164588 21 1 0 11.322775 -1.188558 -2.184417 22 1 0 12.763525 -1.155581 -1.109890 23 1 0 11.525496 -2.439784 -0.927176 24 6 0 11.489304 -0.696145 1.659993 25 1 0 12.576634 -0.525667 1.640554 26 1 0 11.027913 -0.051324 2.421241 27 1 0 11.290002 -1.742917 1.931759 28 6 0 8.353992 -2.396132 -0.015338 29 8 0 8.400994 -3.535264 -0.036268 30 77 0 -8.327028 0.470132 0.006457 31 6 0 -6.423523 0.342811 0.005807 32 6 0 3.849659 -0.167648 0.001854 33 15 0 -10.753472 0.348150 0.019926 34 15 0 -8.488012 -1.914008 -0.021683 35 6 0 -10.249235 -2.377981 0.323317 36 1 0 -10.428188 -3.417294 0.004944 37 1 0 -10.378425 -2.349534 1.417663 38 6 0 -11.210636 -1.406807 -0.365387 39 1 0 -12.254497 -1.593127 -0.067135 40 1 0 -11.163183 -1.516350 -1.461140 41 6 0 -11.687092 1.378057 -1.164454 42 1 0 -11.322859 1.188679 -2.184305 43 1 0 -12.763545 1.155745 -1.109692 44 1 0 -11.525465 2.439908 -0.927049 45 6 0 -11.489179 0.696270 1.660116 46 1 0 -11.289827 1.743036 1.931867 47 1 0 -12.576516 0.525826 1.640744 48 1 0 -11.027763 0.051436 2.421338 49 6 0 -7.481551 -2.843720 1.182204 50 1 0 -7.699165 -2.483794 2.197789 51 1 0 -7.693460 -3.921576 1.116949 52 1 0 -6.417576 -2.665964 0.969903 53 6 0 -8.096662 -2.631201 -1.657116 54 1 0 -8.240150 -3.722397 -1.649016 55 1 0 -8.740658 -2.179463 -2.424921 56 1 0 -7.051661 -2.398896 -1.907980 57 6 0 -8.353894 2.396133 -0.015398 58 8 0 -8.400866 3.535266 -0.036303 59 6 0 -5.150704 0.238150 0.003441 60 6 0 -3.849652 0.167475 0.001795 61 6 0 -2.574305 0.104258 0.000641 62 6 0 -1.283443 0.050568 -0.000073 63 6 0 2.574313 -0.104435 0.000682 64 6 0 0.000004 -0.000094 -0.000232 65 6 0 1.283451 -0.050734 -0.000050 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2694.551197 Sum of electronic and thermal Energies= -2694.505717 Sum of electronic and thermal Enthalpies= -2694.504773 Sum of electronic and thermal Free Energies= -2694.637874 IrC12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 8.961065 0.469325 0.001023 2 6 0 7.062609 0.348122 -0.003572 3 6 0 5.788346 0.248122 -0.008151 4 15 0 9.127086 -1.914905 0.016762 5 15 0 11.384006 0.349153 -0.026360 6 6 0 11.849383 -1.405861 0.350426 7 1 0 12.892258 -1.588304 0.046365 8 1 0 11.807464 -1.519398 1.446001 9 6 0 10.886995 -2.376951 -0.336764 10 1 0 11.068163 -3.416898 -0.021762 11 1 0 11.011729 -2.345240 -1.431526 12 6 0 8.117526 -2.844064 -1.185758 13 1 0 8.329520 -2.479988 -2.201063 14 1 0 8.332685 -3.921582 -1.125426 15 1 0 7.053941 -2.670264 -0.968154 16 6 0 8.743809 -2.640405 1.650962 17 1 0 7.698811 -2.413464 1.906627 18 1 0 8.891780 -3.731000 1.638328 19 1 0 9.388629 -2.188745 2.418090 20 6 0 12.324907 1.374721 1.156557 21 1 0 11.966647 1.180995 2.177713 22 1 0 13.401281 1.153948 1.094784 23 1 0 12.160827 2.437459 0.924825 24 6 0 12.113270 0.703981 -1.667952 25 1 0 13.201178 0.536838 -1.654362 26 1 0 11.650052 0.060451 -2.429207 27 1 0 11.909497 1.750909 -1.935839 28 6 0 9.004147 2.391991 0.039387 29 8 0 9.065085 3.530821 0.071810 30 77 0 -8.961078 -0.469446 0.000991 31 6 0 -7.062616 -0.348342 -0.003584 32 6 0 4.490147 0.179889 -0.012014 33 15 0 -11.384014 -0.349175 -0.026256 34 15 0 -9.126989 1.914792 0.016713 35 6 0 -10.886911 2.376910 -0.336665 36 1 0 -11.068009 3.416862 -0.021639 37 1 0 -11.011731 2.345215 -1.431418 38 6 0 -11.849290 1.405854 0.350586 39 1 0 -12.892178 1.588348 0.046603 40 1 0 -11.807287 1.519375 1.446160 41 6 0 -12.324893 -1.374733 1.156689 42 1 0 -11.966565 -1.181049 2.177829 43 1 0 -13.401261 -1.153913 1.094984 44 1 0 -12.160871 -2.437471 0.924918 45 6 0 -12.113387 -0.703942 -1.667813 46 1 0 -11.909664 -1.750871 -1.935735 47 1 0 -13.201289 -0.536766 -1.654151 48 1 0 -11.650197 -0.060410 -2.429084 49 6 0 -8.117497 2.843893 -1.185907 50 1 0 -8.329593 2.479811 -2.201188 51 1 0 -8.332606 3.921421 -1.125573 52 1 0 -7.053899 2.670054 -0.968392 53 6 0 -8.743536 2.640299 1.650869 54 1 0 -8.891472 3.730899 1.638230 55 1 0 -9.388300 2.188675 2.418065 56 1 0 -7.698522 2.413327 1.906442 57 6 0 -9.004238 -2.392111 0.039259 58 8 0 -9.065279 -3.530938 0.071645 59 6 0 -5.788362 -0.248228 -0.008153 60 6 0 -4.490176 -0.179749 -0.012000 61 6 0 -3.214801 -0.120375 -0.014707 62 6 0 -1.923833 -0.068625 -0.016582 63 6 0 3.214754 0.120896 -0.014705 64 6 0 -0.644804 -0.022298 -0.017530 65 6 0 1.923767 0.069604 -0.016551 66 6 0 0.644727 0.023582 -0.017505 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2732.618728 Sum of electronic and thermal Energies= -2732.572489 Sum of electronic and thermal Enthalpies= -2732.571545 Sum of electronic and thermal Free Energies= -2732.706584 IrC13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -9.615519 0.473163 0.006141 2 6 0 -7.709042 0.351501 0.002948 3 6 0 -6.437726 0.252213 0.000123 4 15 0 -9.762008 -1.910884 -0.014072 5 15 0 -12.038529 0.337678 0.011884 6 6 0 -12.486519 -1.421421 -0.367277 7 1 0 -13.530200 -1.612371 -0.071355 8 1 0 -12.435121 -1.535172 -1.462455 9 6 0 -11.521569 -2.385422 0.327341 10 1 0 -11.694535 -3.426747 0.012233 11 1 0 -11.653950 -2.353654 1.421253 12 6 0 -8.752275 -2.834936 1.191706 13 1 0 -8.975064 -2.477403 2.207028 14 1 0 -8.955532 -3.914361 1.125249 15 1 0 -7.689193 -2.648857 0.981928 16 6 0 -9.363339 -2.628296 -1.647809 17 1 0 -8.319720 -2.387747 -1.896760 18 1 0 -9.498412 -3.720558 -1.638839 19 1 0 -10.009445 -2.182078 -2.417093 20 6 0 -12.972696 1.356819 -1.181693 21 1 0 -12.602174 1.165098 -2.198833 22 1 0 -14.048137 1.128619 -1.131388 23 1 0 -12.817797 2.420526 -0.948170 24 6 0 -12.786411 0.688178 1.646269 25 1 0 -13.872529 0.510713 1.622035 26 1 0 -12.324961 0.049290 2.412515 27 1 0 -12.594625 1.737161 1.914870 28 6 0 -9.640424 2.397106 0.000325 29 8 0 -9.685883 3.536927 -0.001353 30 77 0 9.614873 -0.473630 0.008678 31 6 0 7.708701 -0.348765 0.008591 32 6 0 -5.134747 0.185879 -0.003510 33 15 0 12.037487 -0.343504 0.029001 34 15 0 9.765225 1.910610 -0.030473 35 6 0 11.524830 2.384153 0.312845 36 1 0 11.701451 3.421548 -0.013005 37 1 0 11.652530 2.364301 1.407558 38 6 0 12.490605 1.410691 -0.366726 39 1 0 13.533366 1.601951 -0.067734 40 1 0 12.445011 1.512540 -1.463319 41 6 0 12.984775 -1.376274 -1.142351 42 1 0 12.625732 -1.195624 -2.165638 43 1 0 14.059865 -1.148640 -1.082811 44 1 0 12.826230 -2.437279 -0.899071 45 6 0 12.768157 -0.676303 1.674980 46 1 0 12.573509 -1.722399 1.952609 47 1 0 13.854571 -0.499639 1.659314 48 1 0 12.299554 -0.029413 2.429979 49 6 0 8.755022 2.840489 1.170377 50 1 0 8.976741 2.486987 2.187335 51 1 0 8.959088 3.919482 1.099396 52 1 0 7.692133 2.653192 0.960979 53 6 0 9.370579 2.623711 -1.667293 54 1 0 9.507928 3.715692 -1.661388 55 1 0 10.017074 2.174000 -2.434214 56 1 0 8.326831 2.385477 -1.917910 57 6 0 9.636201 -2.397098 -0.025416 58 8 0 9.679500 -3.536396 -0.063039 59 6 0 6.437456 -0.247465 0.004218 60 6 0 5.134751 -0.179286 0.003105 61 6 0 3.861145 -0.121360 0.000046 62 6 0 2.567917 -0.074238 -0.001173 63 6 0 -3.861274 0.129598 -0.004158 64 6 0 -2.567757 0.083500 -0.005512 65 6 0 -1.287126 0.043027 -0.004965 66 6 0 0.000087 0.005080 -0.004367 67 6 0 1.287001 -0.032974 -0.003178 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2770.658738 Sum of electronic and thermal Energies= -2770.611311 Sum of electronic and thermal Enthalpies= -2770.610367 Sum of electronic and thermal Free Energies= -2770.748467 IrC14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -10.249220 0.471502 -0.000542 2 6 0 -8.347169 0.355330 0.003068 3 6 0 -7.074376 0.257690 0.007012 4 15 0 -10.403890 -1.912288 -0.020403 5 15 0 -12.667934 0.342032 0.026656 6 6 0 -13.128218 -1.414139 -0.352876 7 1 0 -14.170319 -1.600659 -0.048675 8 1 0 -13.086291 -1.525480 -1.448681 9 6 0 -12.162015 -2.383529 0.331538 10 1 0 -12.339334 -3.423359 0.013943 11 1 0 -12.286716 -2.354943 1.426397 12 6 0 -9.390928 -2.840363 1.180346 13 1 0 -9.605775 -2.480185 2.196435 14 1 0 -9.599958 -3.918887 1.116748 15 1 0 -8.328160 -2.659668 0.964377 16 6 0 -10.016694 -2.634612 -1.655292 17 1 0 -8.972920 -2.401256 -1.910250 18 1 0 -10.158521 -3.726032 -1.644281 19 1 0 -10.663715 -2.185245 -2.421915 20 6 0 -13.614307 1.364574 -1.154980 21 1 0 -13.255166 1.173439 -2.176309 22 1 0 -14.689803 1.139506 -1.093433 23 1 0 -13.454181 2.427724 -0.922354 24 6 0 -13.402569 0.691151 1.667417 25 1 0 -14.489717 0.519235 1.651987 26 1 0 -12.937565 0.048646 2.428442 27 1 0 -13.203544 1.738486 1.937253 28 6 0 -10.295511 2.392416 -0.035314 29 8 0 -10.358963 3.531574 -0.065622 30 77 0 10.249223 -0.471489 -0.000377 31 6 0 8.347173 -0.355324 0.003730 32 6 0 -5.774644 0.192846 0.010713 33 15 0 12.667942 -0.342011 0.026223 34 15 0 10.403875 1.912301 -0.020335 35 6 0 12.162095 2.383562 0.331109 36 1 0 12.339324 3.423377 0.013418 37 1 0 12.287087 2.355026 1.425936 38 6 0 13.128124 1.414143 -0.353511 39 1 0 14.170301 1.600681 -0.049585 40 1 0 13.085917 1.525429 -1.449310 41 6 0 13.614018 -1.364610 -1.155602 42 1 0 13.254621 -1.173519 -2.176850 43 1 0 14.689529 -1.139538 -1.094332 44 1 0 13.453950 -2.427751 -0.922891 45 6 0 13.402995 -0.691051 1.666815 46 1 0 13.204036 -1.738374 1.936749 47 1 0 14.490139 -0.519139 1.651101 48 1 0 12.938187 -0.048509 2.427929 49 6 0 9.391247 2.840391 1.180686 50 1 0 9.606386 2.480234 2.196721 51 1 0 9.600250 3.918915 1.117007 52 1 0 8.328419 2.659683 0.965021 53 6 0 10.016207 2.634599 -1.655124 54 1 0 10.158043 3.726018 -1.644170 55 1 0 10.663001 2.185217 -2.421931 56 1 0 8.972357 2.401245 -1.909775 57 6 0 10.295507 -2.392405 -0.035188 58 8 0 10.358986 -3.531560 -0.065496 59 6 0 7.074381 -0.257680 0.007808 60 6 0 5.774649 -0.192843 0.011454 61 6 0 4.500277 -0.137906 0.014091 62 6 0 3.208319 -0.092472 0.016102 63 6 0 -4.500274 0.137872 0.013485 64 6 0 1.929570 -0.053538 0.017441 65 6 0 -3.208318 0.092379 0.015668 66 6 0 -1.929571 0.053392 0.017181 67 6 0 -0.640004 0.017107 0.017978 68 6 0 0.640002 -0.017291 0.018063 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2808.723672 Sum of electronic and thermal Energies= -2808.675531 Sum of electronic and thermal Enthalpies= -2808.674587 Sum of electronic and thermal Free Energies= -2808.814508 IrC15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -10.900380 0.473878 0.005224 2 6 0 -8.992951 0.356881 0.004914 3 6 0 -7.722389 0.257656 0.003934 4 15 0 -11.042727 -1.909508 -0.025457 5 15 0 -13.319069 0.335780 0.024463 6 6 0 -13.769349 -1.421458 -0.362275 7 1 0 -14.811253 -1.614117 -0.061262 8 1 0 -13.724325 -1.528527 -1.458390 9 6 0 -12.800112 -2.389222 0.320556 10 1 0 -12.973014 -3.428562 -0.001098 11 1 0 -12.927122 -2.365175 1.415270 12 6 0 -10.028404 -2.836344 1.174690 13 1 0 -10.248863 -2.481746 2.191529 14 1 0 -10.230197 -3.915889 1.105674 15 1 0 -8.966236 -2.647377 0.962987 16 6 0 -10.647751 -2.623960 -1.661721 17 1 0 -9.605089 -2.381979 -1.913275 18 1 0 -10.781676 -3.716376 -1.654700 19 1 0 -11.296256 -2.176578 -2.428279 20 6 0 -14.265571 1.358440 -1.156927 21 1 0 -13.902120 1.172263 -2.177639 22 1 0 -15.340309 1.128572 -1.099811 23 1 0 -14.110453 2.421376 -0.919980 24 6 0 -14.060545 0.676275 1.664180 25 1 0 -15.146667 0.498276 1.644406 26 1 0 -13.594626 0.033962 2.424780 27 1 0 -13.868095 1.723898 1.937591 28 6 0 -10.936485 2.395912 -0.015428 29 8 0 -10.990928 3.535579 -0.035934 30 77 0 10.900404 -0.473896 0.005248 31 6 0 8.992968 -0.356994 0.004949 32 6 0 -6.418996 0.193352 0.003615 33 15 0 13.319086 -0.335674 0.024402 34 15 0 11.042623 1.909495 -0.025433 35 6 0 12.799992 2.389303 0.320530 36 1 0 12.972831 3.428651 -0.001131 37 1 0 12.927032 2.365266 1.415240 38 6 0 13.769265 1.421592 -0.362326 39 1 0 14.811165 1.614303 -0.061332 40 1 0 13.724213 1.528666 -1.458439 41 6 0 14.265583 -1.358271 -1.157047 42 1 0 13.902077 -1.172094 -2.177740 43 1 0 15.340314 -1.128353 -1.099975 44 1 0 14.110525 -2.421217 -0.920108 45 6 0 14.060652 -0.676169 1.664079 46 1 0 13.868269 -1.723809 1.937474 47 1 0 15.146763 -0.498111 1.644264 48 1 0 13.594731 -0.033902 2.424718 49 6 0 10.028287 2.836275 1.174748 50 1 0 10.248799 2.481691 2.191579 51 1 0 10.230019 3.915831 1.105725 52 1 0 8.966122 2.647251 0.963080 53 6 0 10.647550 2.623933 -1.661680 54 1 0 10.781410 3.716357 -1.654657 55 1 0 11.296052 2.176596 -2.428267 56 1 0 9.604892 2.381892 -1.913194 57 6 0 10.936602 -2.395928 -0.015390 58 8 0 10.991117 -3.535593 -0.035854 59 6 0 7.722404 -0.257806 0.003961 60 6 0 6.419009 -0.193525 0.003625 61 6 0 5.146574 -0.138734 0.003192 62 6 0 3.852076 -0.096269 0.002975 63 6 0 -5.146560 0.138569 0.003191 64 6 0 2.573246 -0.060124 0.002842 65 6 0 -3.852061 0.096159 0.002977 66 6 0 1.284086 -0.028945 0.002757 67 6 0 -2.573226 0.060122 0.002833 68 6 0 0.000011 0.000066 0.002720 69 6 0 -1.284066 0.029056 0.002741 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2846.764578 Sum of electronic and thermal Energies= -2846.715315 Sum of electronic and thermal Enthalpies= -2846.714371 Sum of electronic and thermal Free Energies= -2846.857052 IrC16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -11.537045 -0.472817 -0.000193 2 6 0 -9.631684 -0.359783 -0.002958 3 6 0 -8.360311 -0.263067 -0.006288 4 15 0 -11.682915 1.910464 0.023354 5 15 0 -13.951999 -0.336439 -0.027086 6 6 0 -14.408703 1.420415 0.355236 7 1 0 -15.450248 1.610029 0.051057 8 1 0 -14.366712 1.529570 1.451265 9 6 0 -13.439753 2.388997 -0.326605 10 1 0 -13.614119 3.428508 -0.006300 11 1 0 -13.564667 2.363465 -1.421520 12 6 0 -10.667841 2.837997 -1.176271 13 1 0 -10.885332 2.481015 -2.192920 14 1 0 -10.872055 3.917266 -1.109841 15 1 0 -9.605659 2.651817 -0.962078 16 6 0 -11.291993 2.630232 1.658670 17 1 0 -10.249151 2.391621 1.912642 18 1 0 -11.428831 3.722297 1.649038 19 1 0 -11.940520 2.182701 2.425097 20 6 0 -14.902477 -1.356944 1.153450 21 1 0 -14.542493 -1.168028 2.174887 22 1 0 -15.977311 -1.128608 1.092289 23 1 0 -14.745351 -2.420341 0.919889 24 6 0 -14.691367 -0.680716 -1.667047 25 1 0 -15.777923 -0.505189 -1.649843 26 1 0 -14.225216 -0.038795 -2.427856 27 1 0 -14.495990 -1.728266 -1.938703 28 6 0 -11.585469 -2.392174 0.031576 29 8 0 -11.650863 -3.531635 0.060029 30 77 0 11.537004 0.472880 -0.000022 31 6 0 9.631652 0.359684 -0.002376 32 6 0 -7.059132 -0.199825 -0.009518 33 15 0 13.951964 0.336700 -0.027497 34 15 0 11.683080 -1.910391 0.023400 35 6 0 13.439870 -2.388762 -0.327018 36 1 0 13.614406 -3.428276 -0.006815 37 1 0 13.564512 -2.363161 -1.421963 38 6 0 14.408905 -1.420132 0.354636 39 1 0 15.450392 -1.609642 0.050193 40 1 0 14.367192 -1.529348 1.450669 41 6 0 14.902648 1.357225 1.152854 42 1 0 14.542934 1.168228 2.174372 43 1 0 15.977487 1.128984 1.091416 44 1 0 14.745372 2.420621 0.919385 45 6 0 14.690898 0.681100 -1.667628 46 1 0 14.495363 1.728641 -1.939205 47 1 0 15.777473 0.505664 -1.650700 48 1 0 14.224610 0.039161 -2.428340 49 6 0 10.667779 -2.837967 -1.175999 50 1 0 10.884980 -2.480926 -2.192689 51 1 0 10.872103 -3.917221 -1.109662 52 1 0 9.605636 -2.651887 -0.961528 53 6 0 11.292642 -2.630246 1.658793 54 1 0 11.429560 -3.722300 1.649088 55 1 0 11.941337 -2.182689 2.425062 56 1 0 10.249849 -2.391722 1.913047 57 6 0 11.585276 2.392243 0.031663 58 8 0 11.650590 3.531709 0.060065 59 6 0 8.360287 0.262858 -0.005603 60 6 0 7.059113 0.199508 -0.008868 61 6 0 5.785855 0.146634 -0.011315 62 6 0 4.492807 0.104538 -0.013407 63 6 0 -5.785870 -0.147054 -0.011873 64 6 0 3.214735 0.069894 -0.015027 65 6 0 -4.492818 -0.105058 -0.013845 66 6 0 1.924676 0.039650 -0.016134 67 6 0 -3.214743 -0.070495 -0.015338 68 6 0 0.644536 0.012830 -0.016708 69 6 0 -1.924683 -0.040317 -0.016316 70 6 0 -0.644542 -0.013539 -0.016766 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2884.827902 Sum of electronic and thermal Energies= -2884.777860 Sum of electronic and thermal Enthalpies= -2884.776916 Sum of electronic and thermal Free Energies= -2884.921751 IrC17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -12.187065 0.474761 0.005320 2 6 0 -10.277469 0.360156 0.004393 3 6 0 -9.008036 0.261552 0.003287 4 15 0 -12.323170 -1.908138 -0.026635 5 15 0 -14.602315 0.331712 0.026418 6 6 0 -15.050924 -1.426078 -0.361354 7 1 0 -16.092246 -1.620651 -0.059567 8 1 0 -15.006650 -1.531947 -1.457621 9 6 0 -14.079365 -2.393233 0.319171 10 1 0 -14.250387 -3.432396 -0.004070 11 1 0 -14.205800 -2.371103 1.413995 12 6 0 -11.306572 -2.834430 1.172269 13 1 0 -11.528287 -2.481924 2.189555 14 1 0 -11.504828 -3.914519 1.101613 15 1 0 -10.245007 -2.641453 0.961153 16 6 0 -11.926586 -2.621694 -1.663107 17 1 0 -10.884722 -2.376240 -1.914635 18 1 0 -12.057119 -3.714524 -1.656552 19 1 0 -12.576498 -2.175812 -2.429344 20 6 0 -15.553231 1.352226 -1.153699 21 1 0 -15.190084 1.167297 -2.174740 22 1 0 -16.627421 1.119993 -1.095813 23 1 0 -15.400100 2.415447 -0.916719 24 6 0 -15.346421 0.669226 1.665815 25 1 0 -16.432152 0.488889 1.645546 26 1 0 -14.879311 0.027486 2.426165 27 1 0 -15.156152 1.717000 1.940172 28 6 0 -12.225384 2.395165 -0.015118 29 8 0 -12.281951 3.535103 -0.035567 30 77 0 12.187075 -0.474867 0.005381 31 6 0 10.277478 -0.360345 0.004329 32 6 0 -7.703614 0.198028 0.002860 33 15 0 14.602321 -0.331735 0.026149 34 15 0 12.323091 1.908039 -0.026524 35 6 0 14.079339 2.393192 0.318937 36 1 0 14.250267 3.432358 -0.004345 37 1 0 14.205979 2.371077 1.413737 38 6 0 15.050806 1.426059 -0.361750 39 1 0 16.092174 1.620671 -0.060151 40 1 0 15.006336 1.531902 -1.458013 41 6 0 15.553111 -1.352268 -1.154055 42 1 0 15.189805 -1.167403 -2.175051 43 1 0 16.627300 -1.119991 -1.096340 44 1 0 15.400058 -2.415484 -0.917001 45 6 0 15.346665 -0.669149 1.665457 46 1 0 15.156462 -1.716913 1.939894 47 1 0 16.432388 -0.488783 1.645024 48 1 0 14.879646 -0.027381 2.425839 49 6 0 11.306701 2.834271 1.172603 50 1 0 11.528629 2.481744 2.189836 51 1 0 11.504906 3.914368 1.101937 52 1 0 10.245100 2.641263 0.961694 53 6 0 11.926152 2.621621 -1.662899 54 1 0 12.056658 3.714453 -1.656344 55 1 0 12.575914 2.175773 -2.429281 56 1 0 10.884241 2.376147 -1.914218 57 6 0 12.225473 -2.395274 -0.014568 58 8 0 12.282127 -3.535211 -0.034829 59 6 0 9.008044 -0.261720 0.003225 60 6 0 7.703630 -0.198114 0.002791 61 6 0 6.432371 -0.144701 0.002249 62 6 0 5.136600 -0.104389 0.001937 63 6 0 -6.432354 0.144728 0.002326 64 6 0 3.859313 -0.071268 0.001737 65 6 0 -5.136574 0.104568 0.002014 66 6 0 2.568440 -0.044351 0.001611 67 6 0 -3.859288 0.071633 0.001810 68 6 0 1.286430 -0.020894 0.001564 69 6 0 -2.568402 0.044972 0.001662 70 6 0 -1.286394 0.021845 0.001576 71 6 0 0.000024 0.000592 0.001546 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2922.870073 Sum of electronic and thermal Energies= -2922.818813 Sum of electronic and thermal Enthalpies= -2922.817869 Sum of electronic and thermal Free Energies= -2922.965660 IrC18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -12.824574 0.473795 0.000834 2 6 0 -10.916162 0.362350 0.002203 3 6 0 -9.646147 0.265533 0.004544 4 15 0 -12.963842 -1.908887 -0.025566 5 15 0 -15.236114 0.332596 0.028423 6 6 0 -15.690727 -1.424660 -0.356092 7 1 0 -16.731798 -1.616447 -0.051651 8 1 0 -15.649048 -1.531990 -1.452319 9 6 0 -14.719649 -2.392957 0.323272 10 1 0 -14.892039 -3.432127 0.000765 11 1 0 -14.844371 -2.369948 1.418271 12 6 0 -11.946891 -2.836223 1.172831 13 1 0 -12.166231 -2.481884 2.190003 14 1 0 -12.147267 -3.916064 1.104100 15 1 0 -10.885249 -2.645616 0.959844 16 6 0 -12.570547 -2.626817 -1.661277 17 1 0 -11.528491 -2.384181 -1.914722 18 1 0 -12.703584 -3.719359 -1.652690 19 1 0 -13.220393 -2.180647 -2.427384 20 6 0 -16.190289 1.351690 -1.150737 21 1 0 -15.830102 1.164554 -2.172428 22 1 0 -17.264621 1.121007 -1.089460 23 1 0 -16.035201 2.415230 -0.916437 24 6 0 -15.978875 0.672997 1.667943 25 1 0 -17.065021 0.495000 1.649587 26 1 0 -15.511847 0.031277 2.428383 27 1 0 -15.785935 1.720588 1.941176 28 6 0 -12.873794 2.391793 -0.028642 29 8 0 -12.940157 3.531567 -0.055789 30 77 0 12.824590 -0.473760 0.000818 31 6 0 10.916174 -0.362387 0.001883 32 6 0 -8.343617 0.202464 0.007175 33 15 0 15.236123 -0.332472 0.028525 34 15 0 12.963773 1.908927 -0.025536 35 6 0 14.719544 2.393055 0.323397 36 1 0 14.891913 3.432239 0.000923 37 1 0 14.844211 2.370024 1.418402 38 6 0 15.690691 1.424807 -0.355939 39 1 0 16.731738 1.616627 -0.051440 40 1 0 15.649065 1.532156 -1.452166 41 6 0 16.190390 -1.351511 -1.150610 42 1 0 15.830251 -1.164357 -2.172314 43 1 0 17.264712 -1.120800 -1.089270 44 1 0 16.035319 -2.415061 -0.916347 45 6 0 15.978819 -0.672868 1.668073 46 1 0 15.785903 -1.720470 1.941286 47 1 0 17.064960 -0.494834 1.649768 48 1 0 15.511735 -0.031171 2.428498 49 6 0 11.946727 2.836208 1.172822 50 1 0 12.166026 2.481860 2.190000 51 1 0 12.147064 3.916057 1.104120 52 1 0 10.885103 2.645564 0.959776 53 6 0 12.570538 2.626868 -1.661257 54 1 0 12.703532 3.719414 -1.652645 55 1 0 13.220442 2.180735 -2.427336 56 1 0 11.528505 2.384195 -1.914761 57 6 0 12.873884 -2.391760 -0.028562 58 8 0 12.940314 -3.531531 -0.055673 59 6 0 9.646155 -0.265608 0.004145 60 6 0 8.343624 -0.202579 0.006778 61 6 0 7.071489 -0.150616 0.008733 62 6 0 5.777303 -0.110400 0.010491 63 6 0 -7.071484 0.150456 0.009097 64 6 0 4.500073 -0.078335 0.011937 65 6 0 -5.777299 0.110196 0.010802 66 6 0 3.209272 -0.051812 0.013055 67 6 0 1.929475 -0.029678 0.013800 68 6 0 0.640319 -0.009629 0.014159 69 6 0 -1.929474 0.029362 0.013908 70 6 0 -0.640318 0.009264 0.014199 71 6 0 -3.209270 0.051537 0.013233 72 6 0 -4.500070 0.078096 0.012184 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2960.931561 Sum of electronic and thermal Energies= -2960.879622 Sum of electronic and thermal Enthalpies= -2960.878677 Sum of electronic and thermal Free Energies= -2961.028446 IrC19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 13.478395 -0.478520 0.015271 2 6 0 11.564328 -0.356676 0.007081 3 6 0 10.297297 -0.258748 -0.003352 4 15 0 13.603749 1.904558 -0.019065 5 15 0 15.892609 -0.327923 0.026969 6 6 0 16.332565 1.431266 -0.366370 7 1 0 17.374839 1.630759 -0.071069 8 1 0 16.281846 1.534405 -1.462684 9 6 0 15.360708 2.397406 0.316545 10 1 0 15.528523 3.436204 -0.009509 11 1 0 15.492774 2.378041 1.410813 12 6 0 12.588530 2.827591 1.183428 13 1 0 12.820922 2.481712 2.200640 14 1 0 12.775856 3.909177 1.106704 15 1 0 11.527556 2.622921 0.980536 16 6 0 13.195827 2.616296 -1.653722 17 1 0 12.154530 2.363346 -1.900273 18 1 0 13.318229 3.710038 -1.647813 19 1 0 13.845680 2.175299 -2.422899 20 6 0 16.846417 -1.347623 -1.151448 21 1 0 16.480003 -1.168408 -2.172366 22 1 0 17.919504 -1.109437 -1.097148 23 1 0 16.698744 -2.410620 -0.910062 24 6 0 16.640107 -0.656402 1.666906 25 1 0 17.724381 -0.467604 1.644934 26 1 0 16.169186 -0.016291 2.426268 27 1 0 16.457892 -1.704955 1.943637 28 6 0 13.486545 -2.397470 0.000603 29 8 0 13.519956 -3.538635 -0.015373 30 77 0 -13.478443 0.478675 0.015090 31 6 0 -11.564407 0.357174 0.006459 32 6 0 8.990456 -0.191330 -0.011070 33 15 0 -15.892642 0.327643 0.027476 34 15 0 -13.603361 -1.904434 -0.019098 35 6 0 -15.360140 -2.397625 0.316951 36 1 0 -15.527814 -3.436427 -0.009164 37 1 0 -15.491908 -2.378373 1.411256 38 6 0 -16.332371 -1.431657 -0.365635 39 1 0 -17.374501 -1.631359 -0.069972 40 1 0 -16.282007 -1.534783 -1.461968 41 6 0 -16.846947 1.346972 -1.150874 42 1 0 -16.480583 1.167815 -2.171822 43 1 0 -17.919937 1.108366 -1.096443 44 1 0 -16.699677 2.410044 -0.909580 45 6 0 -16.639879 0.656160 1.667527 46 1 0 -16.457520 1.704696 1.944224 47 1 0 -17.724176 0.467476 1.645735 48 1 0 -16.168922 0.015998 2.426824 49 6 0 -12.587670 -2.827205 1.183208 50 1 0 -12.819657 -2.481113 2.200441 51 1 0 -12.775001 -3.908813 1.106795 52 1 0 -11.526778 -2.622569 0.979848 53 6 0 -13.195667 -2.616193 -1.653800 54 1 0 -13.317805 -3.709965 -1.647786 55 1 0 -13.845825 -2.175409 -2.422846 56 1 0 -12.154492 -2.363017 -1.900628 57 6 0 -13.487002 2.397581 0.000540 58 8 0 -13.520711 3.538741 -0.015398 59 6 0 -10.297354 0.259351 -0.004039 60 6 0 -8.990546 0.191724 -0.011753 61 6 0 -7.721127 0.139303 -0.018299 62 6 0 -6.422981 0.098275 -0.023717 63 6 0 7.721042 -0.139091 -0.017674 64 6 0 -5.147415 0.068433 -0.028054 65 6 0 6.422855 -0.098264 -0.023172 66 6 0 -3.854058 0.044750 -0.031375 67 6 0 -2.573712 0.027119 -0.033703 68 6 0 2.573606 -0.027679 -0.033522 69 6 0 3.853924 -0.045111 -0.031068 70 6 0 5.147306 -0.068597 -0.027623 71 6 0 1.284650 -0.013098 -0.035028 72 6 0 -0.000045 -0.000329 -0.035568 73 6 0 -1.284755 0.012433 -0.035125 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -2998.976172 Sum of electronic and thermal Energies= -2998.922809 Sum of electronic and thermal Enthalpies= -2998.921864 Sum of electronic and thermal Free Energies= -2999.074983 IrC20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 77 0 -14.111930 -0.474584 -0.001563 2 6 0 -12.200662 -0.364139 -0.001802 3 6 0 -10.931916 -0.266861 -0.003317 4 15 0 -14.245680 1.907547 0.026712 5 15 0 -16.520323 -0.329449 -0.029770 6 6 0 -16.973411 1.428163 0.356353 7 1 0 -18.014096 1.621646 0.051657 8 1 0 -16.931993 1.534099 1.452731 9 6 0 -16.000656 2.396233 -0.321055 10 1 0 -16.171420 3.435110 0.003276 11 1 0 -16.125307 2.375258 -1.416109 12 6 0 -13.227319 2.834672 -1.170844 13 1 0 -13.448265 2.482441 -2.188400 14 1 0 -13.424518 3.914976 -1.100268 15 1 0 -12.166124 2.640394 -0.958925 16 6 0 -13.850249 2.624300 1.662576 17 1 0 -12.808811 2.378395 1.915467 18 1 0 -13.980175 3.717222 1.654686 19 1 0 -14.501074 2.179350 2.428569 20 6 0 -17.477786 -1.347153 1.148289 21 1 0 -17.117577 -1.161320 2.170210 22 1 0 -18.551689 -1.114541 1.086708 23 1 0 -17.324331 -2.410846 0.913580 24 6 0 -17.266068 -0.666795 -1.668833 25 1 0 -18.351886 -0.486865 -1.649452 26 1 0 -16.798422 -0.025253 -2.429048 27 1 0 -17.075051 -1.714418 -1.943302 28 6 0 -14.161449 -2.391304 0.026774 29 8 0 -14.228290 -3.531381 0.053352 30 77 0 14.111921 0.474609 -0.001464 31 6 0 12.200655 0.364136 -0.001238 32 6 0 -9.628119 -0.203255 -0.005283 33 15 0 16.520311 0.329511 -0.030132 34 15 0 14.245715 -1.907520 0.026714 35 6 0 16.000632 -2.396168 -0.321405 36 1 0 16.171474 -3.435053 0.002859 37 1 0 16.125072 -2.375155 -1.416482 38 6 0 16.973499 -1.428105 0.355850 39 1 0 18.014130 -1.621563 0.050951 40 1 0 16.932290 -1.534076 1.452233 41 6 0 17.477984 1.347191 1.147779 42 1 0 17.117968 1.161318 2.169761 43 1 0 18.551878 1.114595 1.085989 44 1 0 17.324471 2.410890 0.913135 45 6 0 17.265737 0.666914 -1.669328 46 1 0 17.074654 1.714543 -1.943731 47 1 0 18.351562 0.486996 -1.650161 48 1 0 16.797952 0.025387 -2.429471 49 6 0 13.227137 -2.834629 -1.170671 50 1 0 13.447882 -2.482366 -2.188260 51 1 0 13.424366 -3.914931 -1.100164 52 1 0 12.165980 -2.640373 -0.958542 53 6 0 13.850614 -2.624324 1.662634 54 1 0 13.980556 -3.717243 1.654686 55 1 0 14.501582 -2.179386 2.428513 56 1 0 12.809222 -2.378442 1.915735 57 6 0 14.161420 2.391332 0.026754 58 8 0 14.228256 3.531410 0.053305 59 6 0 10.931910 0.266847 -0.002612 60 6 0 9.628113 0.203232 -0.004568 61 6 0 8.357094 0.151048 -0.006020 62 6 0 7.061786 0.111240 -0.007417 63 6 0 -8.357099 -0.151095 -0.006688 64 6 0 5.785480 0.080368 -0.008584 65 6 0 -7.061789 -0.111321 -0.008004 66 6 0 4.493809 0.056002 -0.009534 67 6 0 -5.785483 -0.080481 -0.009075 68 6 0 -1.925033 -0.020809 -0.010883 69 6 0 -4.493811 -0.056149 -0.009919 70 6 0 -3.214598 -0.036957 -0.010511 71 6 0 -0.644441 -0.006883 -0.011046 72 6 0 3.214597 0.036776 -0.010239 73 6 0 1.925032 0.020599 -0.010723 74 6 0 0.644440 0.006660 -0.010988 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3037.034753 Sum of electronic and thermal Energies= -3036.980918 Sum of electronic and thermal Enthalpies= -3036.979974 Sum of electronic and thermal Free Energies= -3037.134690 W2CC in singlet: W2C4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.452728 -0.904797 -1.889019 2 15 0 4.653232 1.926731 -0.209906 3 6 0 5.898028 -2.008044 -2.074585 4 1 0 5.655555 -2.994734 -1.653626 5 1 0 6.166135 -2.117486 -3.135936 6 1 0 6.748018 -1.598681 -1.511962 7 6 0 3.158727 -1.615377 -2.968878 8 1 0 3.513716 -1.692457 -4.007618 9 1 0 2.895931 -2.618168 -2.601745 10 1 0 2.263023 -0.979677 -2.928793 11 6 0 3.360926 3.125944 -0.707302 12 1 0 3.812396 4.045858 -1.108278 13 1 0 2.708412 2.672394 -1.466402 14 1 0 2.747811 3.374135 0.171054 15 6 0 5.759073 2.829057 0.926836 16 1 0 6.195687 3.710552 0.434017 17 1 0 5.187674 3.151690 1.809528 18 1 0 6.559555 2.151011 1.254995 19 6 0 1.906709 -0.084819 0.155518 20 6 0 0.613720 0.038271 0.022840 21 6 0 4.939733 0.689812 -2.709349 22 1 0 4.011406 1.150905 -3.084642 23 1 0 5.566512 0.472147 -3.588623 24 6 0 5.659660 1.630776 -1.738389 25 1 0 6.613352 1.194279 -1.400233 26 1 0 5.894806 2.594396 -2.217815 27 15 0 -5.477356 -1.432470 -0.508358 28 15 0 -3.778003 -0.303793 1.880824 29 6 0 -6.856406 -1.248150 -1.685638 30 1 0 -6.461563 -1.228290 -2.712285 31 1 0 -7.555655 -2.092220 -1.585459 32 1 0 -7.379237 -0.303273 -1.484666 33 6 0 -4.748231 -3.075515 -0.850036 34 1 0 -5.508005 -3.863362 -0.735549 35 1 0 -4.365482 -3.098861 -1.880540 36 1 0 -3.909836 -3.274468 -0.167559 37 6 0 -2.248550 -1.020523 2.560283 38 1 0 -2.456075 -1.391381 3.575863 39 1 0 -1.904941 -1.850642 1.927938 40 1 0 -1.461900 -0.256222 2.605042 41 6 0 -4.176230 1.110501 2.971917 42 1 0 -4.133761 0.778885 4.021333 43 1 0 -3.444165 1.916256 2.816847 44 1 0 -5.177634 1.492861 2.734488 45 6 0 -1.943641 0.269209 -0.217009 46 6 0 -6.206922 -1.546282 1.179892 47 1 0 -6.861391 -2.428405 1.258494 48 1 0 -6.828994 -0.648069 1.312036 49 6 0 -5.073714 -1.598355 2.200820 50 1 0 -5.441077 -1.460086 3.230089 51 1 0 -4.559575 -2.571899 2.172788 52 74 0 3.766190 -0.360720 0.526541 53 74 0 -3.874471 0.595697 -0.465832 54 6 0 -0.660296 0.157249 -0.101566 55 6 0 -3.168070 -0.435945 -2.042917 56 6 0 -3.038174 2.553181 -0.612082 57 8 0 -2.806254 -1.026619 -2.957044 58 8 0 -2.578483 3.585498 -0.694757 59 6 0 3.395668 -2.377842 0.968045 60 6 0 3.465836 0.283096 2.505956 61 8 0 3.182807 -3.478192 1.169927 62 8 0 3.288388 0.668697 3.562199 63 17 0 -5.924262 1.782437 -0.072345 64 17 0 6.056283 -0.780251 1.190164 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3500.347213 Sum of electronic and thermal Energies= -3500.300028 Sum of electronic and thermal Enthalpies= -3500.299083 Sum of electronic and thermal Free Energies= -3500.434401 W2C5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.057286 -1.955428 -0.645282 2 15 0 5.179645 1.194422 -1.623288 3 6 0 6.582632 -2.798835 -0.093743 4 1 0 6.450917 -3.145495 0.941618 5 1 0 6.802021 -3.659358 -0.743170 6 1 0 7.423470 -2.092092 -0.111325 7 6 0 3.776114 -3.257779 -0.709629 8 1 0 4.084778 -4.076396 -1.377055 9 1 0 3.618045 -3.657958 0.302517 10 1 0 2.832489 -2.823301 -1.068534 11 6 0 3.792591 1.668747 -2.720193 12 1 0 4.167245 2.002058 -3.699631 13 1 0 3.116630 0.812803 -2.854544 14 1 0 3.226797 2.485618 -2.249426 15 6 0 6.313405 2.623944 -1.603586 16 1 0 6.660964 2.861828 -2.620072 17 1 0 5.790809 3.496545 -1.184966 18 1 0 7.174485 2.389238 -0.961929 19 6 0 2.573766 0.079553 0.249310 20 6 0 1.280559 0.039404 0.122336 21 6 0 5.364501 -1.488838 -2.416503 22 1 0 4.380232 -1.447284 -2.911282 23 1 0 5.937039 -2.289684 -2.910784 24 6 0 6.088262 -0.143571 -2.529745 25 1 0 7.093446 -0.197091 -2.080701 26 1 0 6.220428 0.150298 -3.583266 27 15 0 -5.179976 -1.193740 1.623697 28 15 0 -5.057379 1.955712 0.644492 29 6 0 -6.313702 -2.623293 1.604334 30 1 0 -5.791058 -3.495999 1.185992 31 1 0 -6.661318 -2.860898 2.620865 32 1 0 -7.174746 -2.388792 0.962553 33 6 0 -3.793124 -1.667594 2.721065 34 1 0 -4.167965 -2.000529 3.700560 35 1 0 -3.227206 -2.484630 2.250735 36 1 0 -3.117219 -0.811574 2.855218 37 6 0 -3.776144 3.258017 0.708617 38 1 0 -4.084899 4.076906 1.375667 39 1 0 -2.832620 2.823621 1.067883 40 1 0 -3.617843 3.657799 -0.303650 41 6 0 -6.582548 2.799004 0.092292 42 1 0 -6.802090 3.659718 0.741415 43 1 0 -6.450520 3.145373 -0.943128 44 1 0 -7.423414 2.092295 0.109829 45 6 0 -2.573675 -0.079718 -0.249113 46 6 0 -6.088790 0.144600 2.529439 47 1 0 -6.221179 -0.148859 3.583046 48 1 0 -7.093879 0.197949 2.080160 49 6 0 -5.365001 1.489821 2.415827 50 1 0 -5.937650 2.290862 2.909663 51 1 0 -4.380845 1.448461 2.910846 52 74 0 4.463883 0.195704 0.625568 53 74 0 -4.463773 -0.195924 -0.625422 54 6 0 -1.280461 -0.039522 -0.122189 55 6 0 0.000048 -0.000059 0.000064 56 6 0 -4.148288 -2.092171 -1.496061 57 6 0 -4.153631 0.833309 -2.441031 58 8 0 -3.962097 -3.127349 -1.927531 59 8 0 -3.973952 1.419735 -3.398305 60 6 0 4.154075 -0.834293 2.440814 61 6 0 4.148401 2.091623 1.496944 62 8 0 3.974563 -1.421117 3.397874 63 8 0 3.962200 3.126632 1.928812 64 17 0 -6.759642 -0.417889 -1.272658 65 17 0 6.759833 0.417484 1.272512 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3538.413342 Sum of electronic and thermal Energies= -3538.364547 Sum of electronic and thermal Enthalpies= -3538.363603 Sum of electronic and thermal Free Energies= -3538.503770 W2C6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.669681 0.468710 2.029815 2 15 0 -5.850507 1.691367 -1.024907 3 6 0 -7.155039 -0.200112 2.860056 4 1 0 -6.975205 -1.251498 3.128007 5 1 0 -7.383251 0.376682 3.768664 6 1 0 -8.008096 -0.167893 2.168706 7 6 0 -4.364773 0.482014 3.311042 8 1 0 -4.678232 1.073584 4.184357 9 1 0 -4.162569 -0.551505 3.627956 10 1 0 -3.443652 0.905539 2.886605 11 6 0 -4.501949 2.872215 -1.402051 12 1 0 -4.906075 3.866712 -1.643906 13 1 0 -3.824925 2.946768 -0.539589 14 1 0 -3.926082 2.494126 -2.259065 15 6 0 -6.989137 1.770424 -2.449285 16 1 0 -7.372114 2.792004 -2.591583 17 1 0 -6.456257 1.451877 -3.357205 18 1 0 -7.825550 1.079520 -2.272861 19 6 0 -3.198698 -0.225418 -0.100473 20 6 0 -1.900747 -0.084777 -0.063530 21 6 0 -6.049213 2.259948 1.713143 22 1 0 -5.084434 2.793308 1.708155 23 1 0 -6.634458 2.664701 2.554020 24 6 0 -6.784513 2.455067 0.383630 25 1 0 -7.770534 1.963178 0.403076 26 1 0 -6.957823 3.523156 0.176640 27 15 0 6.655142 -1.331111 0.894039 28 15 0 5.028953 -0.808960 -1.755585 29 6 0 8.064578 -0.915144 1.972642 30 1 0 7.689278 -0.581434 2.951438 31 1 0 8.708648 -1.796110 2.115057 32 1 0 8.640677 -0.099808 1.514492 33 6 0 5.827826 -2.757504 1.688112 34 1 0 6.531007 -3.596111 1.803017 35 1 0 5.462747 -2.461146 2.682030 36 1 0 4.965086 -3.081893 1.089175 37 6 0 3.452729 -1.551527 -2.281962 38 1 0 3.638441 -2.184208 -3.163519 39 1 0 3.031691 -2.162025 -1.471585 40 1 0 2.735535 -0.762402 -2.543389 41 6 0 5.577549 0.210391 -3.174719 42 1 0 5.523521 -0.393718 -4.093993 43 1 0 4.921610 1.086866 -3.277878 44 1 0 6.605244 0.558447 -3.007802 45 6 0 3.224580 0.358234 0.120560 46 6 0 -0.625290 0.041430 -0.025301 47 6 0 7.353412 -1.977657 -0.685319 48 1 0 7.943875 -2.888800 -0.501426 49 1 0 8.036065 -1.202453 -1.066057 50 6 0 6.207356 -2.241986 -1.658703 51 1 0 6.572323 -2.449723 -2.677133 52 1 0 5.615848 -3.116853 -1.345840 53 74 0 -5.072636 -0.611464 -0.221368 54 74 0 5.173159 0.687603 0.261570 55 6 0 1.939168 0.252089 0.056787 56 6 0 0.658315 0.148578 0.013597 57 6 0 4.435924 0.212779 2.075338 58 6 0 4.409533 2.619382 -0.195622 59 8 0 4.061669 -0.063046 3.123322 60 8 0 3.985987 3.644011 -0.432919 61 6 0 -4.762811 -2.493825 0.648122 62 6 0 -4.795284 -1.328785 -2.181510 63 8 0 -4.583969 -3.498869 1.152698 64 8 0 -4.631653 -1.679860 -3.251623 65 17 0 7.284730 1.624914 -0.384561 66 17 0 -7.396911 -1.237625 -0.471502 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3576.453238 Sum of electronic and thermal Energies= -3576.405042 Sum of electronic and thermal Enthalpies= -3576.404098 Sum of electronic and thermal Free Energies= -3576.540328 W2C7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.290793 -2.000245 0.542407 2 15 0 -6.408235 1.076342 1.727433 3 6 0 -7.826760 -2.824089 -0.010087 4 1 0 -7.726281 -3.103741 -1.068957 5 1 0 -8.017832 -3.725704 0.590715 6 1 0 -8.671856 -2.127835 0.078369 7 6 0 -4.998185 -3.291563 0.481234 8 1 0 -5.277848 -4.154988 1.103446 9 1 0 -4.869553 -3.623086 -0.559504 10 1 0 -4.046764 -2.871330 0.836531 11 6 0 -4.992754 1.495721 2.810430 12 1 0 -5.338848 1.758929 3.821215 13 1 0 -4.303407 0.641677 2.865836 14 1 0 -4.450726 2.348630 2.377029 15 6 0 -7.557467 2.489552 1.839388 16 1 0 -7.875508 2.655087 2.879603 17 1 0 -7.057445 3.394368 1.463818 18 1 0 -8.435163 2.286682 1.209518 19 6 0 -3.860654 0.108052 -0.275440 20 6 0 -2.564658 0.067579 -0.171463 21 6 0 -6.542504 -1.654436 2.350107 22 1 0 -5.542321 -1.633508 2.813260 23 1 0 -7.090462 -2.492269 2.809720 24 6 0 -7.274351 -0.327618 2.574355 25 1 0 -8.292488 -0.363519 2.153697 26 1 0 -7.375502 -0.104362 3.648434 27 15 0 6.408025 -1.077733 -1.726656 28 15 0 6.291595 1.999725 -0.543780 29 6 0 7.556597 -2.491563 -1.837528 30 1 0 7.056083 -3.395913 -1.461492 31 1 0 7.874746 -2.657888 -2.877584 32 1 0 8.434279 -2.288714 -1.207630 33 6 0 4.992513 -1.497113 -2.809616 34 1 0 5.338636 -1.761083 -3.820193 35 1 0 4.450037 -2.349516 -2.375781 36 1 0 4.303559 -0.642792 -2.865633 37 6 0 4.999363 3.291481 -0.483861 38 1 0 5.279461 4.154381 -1.106605 39 1 0 4.047909 2.871291 -0.839120 40 1 0 4.870550 3.623775 0.556608 41 6 0 7.827658 2.823458 0.008604 42 1 0 8.019213 3.724581 -0.592784 43 1 0 7.726944 3.103905 1.067241 44 1 0 8.672548 2.126858 -0.079099 45 6 0 3.860469 -0.107391 0.275499 46 6 0 7.274982 0.325261 -2.574320 47 1 0 7.376302 0.101219 -3.648219 48 1 0 8.293030 0.360968 -2.153427 49 6 0 6.543704 1.652576 -2.351165 50 1 0 7.092200 2.489845 -2.811167 51 1 0 5.543654 1.631833 -2.814615 52 74 0 -5.757107 0.234484 -0.602381 53 74 0 5.756894 -0.234010 0.602481 54 6 0 2.564479 -0.066862 0.171441 55 6 0 1.282446 -0.029762 0.077242 56 6 0 5.479935 -2.182551 1.358184 57 6 0 5.489945 0.672558 2.486643 58 8 0 5.314452 -3.244990 1.728254 59 8 0 5.333652 1.194901 3.484649 60 6 0 -5.489792 -0.670577 -2.487230 61 6 0 -5.480705 2.183655 -1.356693 62 8 0 -5.333197 -1.192083 -3.485625 63 8 0 -5.315454 3.246400 -1.725985 64 17 0 8.080476 -0.472038 1.157619 65 17 0 -8.080784 0.471943 -1.157175 66 6 0 -1.282622 0.030507 -0.077294 67 6 0 -0.000087 0.000384 -0.000027 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3614.520797 Sum of electronic and thermal Energies= -3614.470115 Sum of electronic and thermal Enthalpies= -3614.469170 Sum of electronic and thermal Free Energies= -3614.614391 W2C8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.544536 -1.734782 -1.182388 2 15 0 -6.933652 -0.689871 1.916147 3 6 0 -8.095217 -2.077460 -2.094916 4 1 0 -8.140712 -1.431974 -2.983896 5 1 0 -8.131703 -3.133025 -2.404018 6 1 0 -8.958826 -1.841744 -1.458279 7 6 0 -5.198416 -2.289559 -2.282031 8 1 0 -5.324787 -3.350824 -2.543602 9 1 0 -5.211556 -1.685480 -3.200922 10 1 0 -4.232063 -2.145796 -1.779043 11 6 0 -5.498499 -0.928468 3.028442 12 1 0 -5.760756 -1.577228 3.877554 13 1 0 -4.666117 -1.373050 2.464928 14 1 0 -5.170967 0.050637 3.407615 15 6 0 -8.295946 -0.125166 2.993097 16 1 0 -8.502776 -0.861727 3.783828 17 1 0 -8.018225 0.833901 3.454541 18 1 0 -9.196343 0.030858 2.382670 19 6 0 -4.496399 0.331028 -0.127728 20 6 0 -3.208669 0.217736 -0.085140 21 6 0 -6.538766 -2.913808 0.247491 22 1 0 -5.489857 -3.014643 0.571193 23 1 0 -6.867446 -3.907004 -0.098198 24 6 0 -7.418896 -2.404287 1.392783 25 1 0 -8.474913 -2.350280 1.081412 26 1 0 -7.374570 -3.082811 2.259452 27 15 0 6.942652 0.714682 -1.904606 28 15 0 6.537680 1.717974 1.205657 29 6 0 8.314250 0.170133 -2.980111 30 1 0 8.044229 -0.784582 -3.454956 31 1 0 8.521989 0.917360 -3.760531 32 1 0 9.211811 0.011057 -2.366305 33 6 0 5.512753 0.959051 -3.022388 34 1 0 5.776055 1.620454 -3.861359 35 1 0 5.193607 -0.016942 -3.416487 36 1 0 4.674240 1.391046 -2.458173 37 6 0 5.190848 2.254843 2.312941 38 1 0 5.314988 3.312899 2.588228 39 1 0 4.224533 2.115523 1.808671 40 1 0 5.206008 1.638831 3.223845 41 6 0 8.088156 2.051707 2.122112 42 1 0 8.122184 3.103233 2.445033 43 1 0 8.135423 1.394721 3.002516 44 1 0 8.952058 1.826498 1.482108 45 6 0 4.498647 -0.328995 0.122767 46 6 0 7.415667 2.425344 -1.357997 47 1 0 7.369484 3.114526 -2.216109 48 1 0 8.471154 2.374334 -1.044330 49 6 0 6.529312 2.915154 -0.208875 50 1 0 6.851568 3.905532 0.150694 51 1 0 5.480749 3.014368 -0.534194 52 74 0 -6.427877 0.634850 -0.219005 53 74 0 6.430393 -0.638593 0.211093 54 6 0 3.211284 -0.213624 0.081326 55 6 0 1.923646 -0.116256 0.045941 56 6 0 5.961945 -2.401187 -0.863549 57 6 0 6.175953 -1.578369 2.052934 58 8 0 5.681294 -3.322959 -1.466609 59 8 0 6.005009 -2.059267 3.071766 60 6 0 -6.182370 1.550066 -2.074664 61 6 0 -5.972651 2.421364 0.822515 62 8 0 -6.017202 2.017990 -3.100445 63 8 0 -5.698894 3.357389 1.406440 64 17 0 8.765022 -1.033242 0.367442 65 17 0 -8.764896 1.023297 -0.371491 66 6 0 -1.921063 0.121676 -0.049015 67 6 0 -0.641807 0.041609 -0.016828 68 6 0 0.644469 -0.035508 0.014084 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3652.560586 Sum of electronic and thermal Energies= -3652.508723 Sum of electronic and thermal Enthalpies= -3652.507779 Sum of electronic and thermal Free Energies= -3652.658597 W2C9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.544061 -2.024306 0.476763 2 15 0 -7.660506 1.001359 1.783980 3 6 0 -9.081364 -2.841891 -0.081876 4 1 0 -8.994443 -3.081418 -1.151731 5 1 0 -9.256100 -3.766561 0.488041 6 1 0 -9.930340 -2.156239 0.043994 7 6 0 -6.242365 -3.301662 0.347457 8 1 0 -6.505728 -4.191592 0.938642 9 1 0 -6.125279 -3.590270 -0.707333 10 1 0 -5.289445 -2.887216 0.705541 11 6 0 -6.231202 1.384716 2.862477 12 1 0 -6.562853 1.606683 3.887890 13 1 0 -5.537619 0.532367 2.873946 14 1 0 -5.698624 2.255970 2.454597 15 6 0 -8.814524 2.402837 1.972097 16 1 0 -9.117306 2.524811 3.022813 17 1 0 -8.324295 3.324464 1.625567 18 1 0 -9.700376 2.220848 1.347303 19 6 0 -5.147057 0.126922 -0.288612 20 6 0 -3.848999 0.086138 -0.195617 21 6 0 -7.770213 -1.751656 2.300791 22 1 0 -6.762776 -1.741125 2.748298 23 1 0 -8.305024 -2.610755 2.735961 24 6 0 -8.506466 -0.439574 2.588642 25 1 0 -9.530482 -0.465135 2.181716 26 1 0 -8.592397 -0.259669 3.672146 27 15 0 7.660439 -1.001780 -1.783755 28 15 0 7.543860 2.024204 -0.477273 29 6 0 8.814549 -2.403216 -1.971621 30 1 0 8.324422 -3.324797 -1.624825 31 1 0 9.117253 -2.525423 -3.022332 32 1 0 9.700439 -2.221002 -1.346946 33 6 0 6.231084 -1.385505 -2.862053 34 1 0 6.562674 -1.607682 -3.887440 35 1 0 5.698608 -2.256707 -2.453930 36 1 0 5.537431 -0.533215 -2.873665 37 6 0 6.242059 3.301477 -0.348194 38 1 0 6.505306 4.191292 -0.939605 39 1 0 5.289155 2.886860 -0.706122 40 1 0 6.125010 3.590322 0.706536 41 6 0 9.081130 2.842062 0.081059 42 1 0 9.255742 3.766613 -0.489089 43 1 0 8.994270 3.081830 1.150864 44 1 0 9.930157 2.156454 -0.044717 45 6 0 5.147086 -0.127007 0.288787 46 6 0 8.506238 0.439020 -2.588828 47 1 0 8.592115 0.258853 -3.672292 48 1 0 9.530277 0.464755 -2.181969 49 6 0 7.769913 1.751122 -2.301251 50 1 0 8.304641 2.610152 -2.736658 51 1 0 6.762451 1.740417 -2.748697 52 74 0 -7.045109 0.256678 -0.587238 53 74 0 7.045168 -0.256555 0.587330 54 6 0 3.849024 -0.086306 0.195828 55 6 0 2.567379 -0.050272 0.114424 56 6 0 6.796969 -2.234281 1.267069 57 6 0 6.805798 0.570042 2.508998 58 8 0 6.646789 -3.312887 1.595737 59 8 0 6.664020 1.050225 3.530514 60 6 0 -6.805639 -0.569417 -2.509113 61 6 0 -6.796710 2.234560 -1.266446 62 8 0 -6.663840 -1.049371 -3.530733 63 8 0 -6.646439 3.313207 -1.594939 64 17 0 9.388196 -0.494802 1.081596 65 17 0 -9.388074 0.495236 -1.081655 66 6 0 -2.567347 0.050080 -0.114356 67 6 0 1.282830 -0.024199 0.054935 68 6 0 -1.282790 0.024066 -0.055007 69 6 0 0.000021 -0.000054 -0.000043 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3690.627164 Sum of electronic and thermal Energies= -3690.574623 Sum of electronic and thermal Enthalpies= -3690.573678 Sum of electronic and thermal Free Energies= -3690.723022 W2C10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.024203 -1.553182 -1.405304 2 15 0 -8.131065 -0.977649 1.824467 3 6 0 -9.601229 -1.700865 -2.321580 4 1 0 -9.632937 -0.936024 -3.111138 5 1 0 -9.694430 -2.699400 -2.774004 6 1 0 -10.441737 -1.517163 -1.638327 7 6 0 -6.724482 -2.010082 -2.607119 8 1 0 -6.902081 -3.017754 -3.011864 9 1 0 -6.724982 -1.283959 -3.433163 10 1 0 -5.743776 -1.978015 -2.111808 11 6 0 -6.634820 -1.485802 2.749751 12 1 0 -6.882937 -2.235143 3.516268 13 1 0 -5.893765 -1.900878 2.052375 14 1 0 -6.193694 -0.602418 3.233842 15 6 0 -9.346229 -0.488047 3.097236 16 1 0 -9.542771 -1.317891 3.792477 17 1 0 -8.954903 0.372297 3.659778 18 1 0 -10.280174 -0.186466 2.602581 19 6 0 -5.784300 0.361322 -0.070464 20 6 0 -4.493469 0.253135 -0.052455 21 6 0 -8.043692 -2.940347 -0.172121 22 1 0 -6.991847 -3.177790 0.056856 23 1 0 -8.482315 -3.837449 -0.637347 24 6 0 -8.802769 -2.546194 1.097825 25 1 0 -9.865933 -2.356691 0.877061 26 1 0 -8.766944 -3.349257 1.851123 27 15 0 8.159354 1.169265 -1.699170 28 15 0 7.998181 1.389434 1.574241 29 6 0 9.395225 0.828130 -3.000063 30 1 0 9.014620 0.037335 -3.663065 31 1 0 9.600538 1.731814 -3.593199 32 1 0 10.322107 0.472571 -2.528588 33 6 0 6.675667 1.776140 -2.584501 34 1 0 6.932001 2.607682 -3.257901 35 1 0 6.245440 0.951900 -3.171792 36 1 0 5.922122 2.107773 -1.856463 37 6 0 6.682898 1.711648 2.801743 38 1 0 6.855956 2.668074 3.317522 39 1 0 5.708880 1.736794 2.293097 40 1 0 6.672199 0.898483 3.542155 41 6 0 9.564061 1.430868 2.520528 42 1 0 9.652440 2.372768 3.082257 43 1 0 9.585160 0.582820 3.220341 44 1 0 10.412572 1.322529 1.831042 45 6 0 5.787042 -0.360492 0.027043 46 6 0 8.816018 2.648363 -0.792240 47 1 0 8.793347 3.529641 -1.452880 48 1 0 9.875083 2.434134 -0.574299 49 6 0 8.034166 2.901849 0.499505 50 1 0 8.462086 3.743566 1.067015 51 1 0 6.985602 3.161343 0.279629 52 74 0 -7.710868 0.641088 -0.116738 53 74 0 7.713148 -0.650822 0.048330 54 6 0 4.496707 -0.247471 0.015545 55 6 0 3.209559 -0.155442 0.007178 56 6 0 7.420721 -2.219118 -1.335923 57 6 0 7.518631 -2.034075 1.609546 58 8 0 7.232639 -3.051804 -2.087360 59 8 0 7.390213 -2.770457 2.468554 60 6 0 -7.518179 1.852666 -1.820284 61 6 0 -7.443240 2.355006 1.081450 62 8 0 -7.390580 2.495942 -2.750751 63 8 0 -7.268838 3.268862 1.736099 64 17 0 10.073010 -1.028251 0.016873 65 17 0 -10.073583 1.011108 -0.115572 66 6 0 -3.206191 0.164630 -0.038869 67 6 0 1.928907 -0.084012 -0.001154 68 6 0 -1.925409 0.095394 -0.027585 69 6 0 -0.638832 0.035107 -0.017926 70 6 0 0.642351 -0.022622 -0.009293 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3728.667927 Sum of electronic and thermal Energies= -3728.614216 Sum of electronic and thermal Enthalpies= -3728.613271 Sum of electronic and thermal Free Energies= -3728.766621 W2C11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -8.817439 -2.066587 0.263885 2 15 0 -8.924748 0.799692 1.888523 3 6 0 -10.356047 -2.825806 -0.368987 4 1 0 -10.273869 -2.951054 -1.458521 5 1 0 -10.526214 -3.805633 0.101449 6 1 0 -11.205243 -2.158546 -0.168236 7 6 0 -7.514148 -3.320001 -0.008299 8 1 0 -7.770672 -4.268070 0.487901 9 1 0 -7.404131 -3.495492 -1.088428 10 1 0 -6.559495 -2.942146 0.384046 11 6 0 -7.488559 1.068451 2.992486 12 1 0 -7.812657 1.179973 4.038079 13 1 0 -6.794331 0.220769 2.908095 14 1 0 -6.959238 1.978574 2.675310 15 6 0 -10.079114 2.170300 2.236306 16 1 0 -10.377641 2.175191 3.295281 17 1 0 -9.590928 3.125044 1.991532 18 1 0 -10.966939 2.057041 1.598280 19 6 0 -6.431824 0.155988 -0.282146 20 6 0 -5.132233 0.103835 -0.195765 21 6 0 -9.032427 -1.993820 2.108402 22 1 0 -8.022407 -2.033806 2.548422 23 1 0 -9.566494 -2.894408 2.450730 24 6 0 -9.764155 -0.719800 2.542035 25 1 0 -10.791642 -0.701451 2.143598 26 1 0 -9.840165 -0.657020 3.639321 27 15 0 8.925104 -1.020972 -1.781848 28 15 0 8.794968 2.020270 -0.516062 29 6 0 10.089411 -2.414573 -1.967150 30 1 0 9.611490 -3.335877 -1.603005 31 1 0 10.381128 -2.547335 -3.019681 32 1 0 10.980357 -2.216485 -1.354636 33 6 0 7.487027 -1.431168 -2.838752 34 1 0 7.807729 -1.663588 -3.865332 35 1 0 6.967100 -2.301421 -2.412784 36 1 0 6.785525 -0.585348 -2.852127 37 6 0 7.479414 3.284294 -0.392883 38 1 0 7.725449 4.168401 -1.000068 39 1 0 6.528005 2.852647 -0.734298 40 1 0 7.369382 3.587128 0.658672 41 6 0 10.327528 2.866330 0.012820 42 1 0 10.485661 3.783365 -0.574020 43 1 0 10.248000 3.122399 1.079416 44 1 0 11.183077 2.188282 -0.109552 45 6 0 6.434360 -0.140581 0.306572 46 6 0 9.749430 0.415502 -2.616878 47 1 0 9.825027 0.221134 -3.698666 48 1 0 10.777318 0.455285 -2.221092 49 6 0 9.005459 1.725392 -2.338935 50 1 0 9.528840 2.582924 -2.790790 51 1 0 7.993768 1.700748 -2.776194 52 74 0 -8.328828 0.315506 -0.553108 53 74 0 8.333687 -0.249695 0.586066 54 6 0 5.134327 -0.106234 0.218405 55 6 0 3.853571 -0.075712 0.143006 56 6 0 8.118949 -2.218305 1.296521 57 6 0 8.115460 0.600260 2.497489 58 8 0 7.986694 -3.294125 1.642796 59 8 0 7.984766 1.093543 3.514664 60 6 0 -8.108735 -0.298525 -2.552804 61 6 0 -8.091046 2.352756 -1.021140 62 8 0 -7.977216 -0.665982 -3.621782 63 8 0 -7.945820 3.460682 -1.236142 64 17 0 10.693663 -0.453716 1.041512 65 17 0 -10.684481 0.597177 -0.989207 66 6 0 -3.851795 0.059085 -0.122086 67 6 0 2.567267 -0.054103 0.091285 68 6 0 -2.565631 0.028718 -0.071172 69 6 0 -1.283732 0.003765 -0.027792 70 6 0 0.000770 -0.016199 0.009703 71 6 0 1.285289 -0.034693 0.047339 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3766.732649 Sum of electronic and thermal Energies= -3766.678223 Sum of electronic and thermal Enthalpies= -3766.677278 Sum of electronic and thermal Free Energies= -3766.831888 W2C12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.319673 -1.556085 -1.401681 2 15 0 -9.408053 -0.980889 1.828370 3 6 0 -10.894924 -1.703010 -2.320956 4 1 0 -10.922177 -0.940994 -3.113435 5 1 0 -10.990813 -2.702888 -2.769775 6 1 0 -11.736124 -1.512952 -1.640350 7 6 0 -8.019639 -2.020535 -2.600902 8 1 0 -8.199911 -3.027978 -3.005064 9 1 0 -8.015546 -1.295147 -3.427586 10 1 0 -7.039794 -1.990989 -2.103702 11 6 0 -7.908040 -1.499322 2.742021 12 1 0 -8.154453 -2.248068 3.509676 13 1 0 -7.174752 -1.917655 2.038413 14 1 0 -7.457960 -0.618875 3.223175 15 6 0 -10.610824 -0.485612 3.110754 16 1 0 -10.808880 -1.315134 3.805940 17 1 0 -10.209425 0.371039 3.671828 18 1 0 -11.545498 -0.176286 2.622262 19 6 0 -7.071182 0.368977 -0.073250 20 6 0 -5.777799 0.265384 -0.058177 21 6 0 -9.345123 -2.943917 -0.168331 22 1 0 -8.294197 -3.189540 0.056227 23 1 0 -9.792618 -3.837709 -0.631429 24 6 0 -10.095315 -2.544315 1.105230 25 1 0 -11.157696 -2.345510 0.889036 26 1 0 -10.062504 -3.347688 1.858359 27 15 0 9.430355 1.164908 -1.708583 28 15 0 9.289005 1.404477 1.563390 29 6 0 10.653647 0.813845 -3.018825 30 1 0 10.264501 0.020859 -3.674217 31 1 0 10.857245 1.713668 -3.618386 32 1 0 11.582900 0.457272 -2.552760 33 6 0 7.940114 1.770556 -2.583936 34 1 0 8.191735 2.597753 -3.264431 35 1 0 7.502682 0.943636 -3.162023 36 1 0 7.194012 2.107617 -1.850746 37 6 0 7.971292 1.737922 2.786117 38 1 0 8.143243 2.698044 3.295382 39 1 0 6.998458 1.759108 2.274984 40 1 0 7.958181 0.930156 3.532385 41 6 0 10.852008 1.457039 2.513558 42 1 0 10.939297 2.404749 3.065526 43 1 0 10.871165 0.616368 3.222310 44 1 0 11.702146 1.340449 1.827474 45 6 0 7.074020 -0.376743 0.026978 46 6 0 10.099064 2.646911 -0.815553 47 1 0 10.076318 3.524153 -1.481567 48 1 0 11.158213 2.428320 -0.602555 49 6 0 9.325970 2.911106 0.479362 50 1 0 9.760475 3.754634 1.039073 51 1 0 8.277292 3.173632 0.263603 52 74 0 -8.993403 0.636316 -0.114000 53 74 0 8.996761 -0.644729 0.051516 54 6 0 5.780762 -0.272396 0.014989 55 6 0 4.495184 -0.187009 0.006215 56 6 0 8.753738 -2.225256 -1.323049 57 6 0 8.819559 -2.020104 1.622929 58 8 0 8.593508 -3.066088 -2.072541 59 8 0 8.701697 -2.752843 2.486695 60 6 0 -8.814896 1.847647 -1.819820 61 6 0 -8.757142 2.349400 1.086118 62 8 0 -8.696046 2.491004 -2.751562 63 8 0 -8.601106 3.264068 1.744995 64 17 0 11.369769 -0.992198 0.026796 65 17 0 -11.366569 0.989344 -0.112457 66 6 0 -4.492248 0.180595 -0.046655 67 6 0 3.212515 -0.122668 -0.001713 68 6 0 -3.209548 0.116631 -0.037314 69 6 0 0.644370 -0.023919 -0.015645 70 6 0 1.927329 -0.069447 -0.008951 71 6 0 -1.924375 0.063645 -0.029195 72 6 0 -0.641408 0.018217 -0.022112 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3804.774256 Sum of electronic and thermal Energies= -3804.718707 Sum of electronic and thermal Enthalpies= -3804.717763 Sum of electronic and thermal Free Energies= -3804.875918 W2C13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.073118 2.062584 -0.321290 2 15 0 -10.189758 -0.839759 -1.878434 3 6 0 -11.611191 2.853433 0.273400 4 1 0 -11.539059 3.007868 1.359908 5 1 0 -11.767746 3.821379 -0.225509 6 1 0 -12.463970 2.187840 0.082612 7 6 0 -8.761171 3.310575 -0.065039 8 1 0 -9.003193 4.249149 -0.585965 9 1 0 -8.660613 3.510073 1.011836 10 1 0 -7.806050 2.914583 -0.437880 11 6 0 -8.745057 -1.149040 -2.960752 12 1 0 -9.058678 -1.282469 -4.006973 13 1 0 -8.043133 -0.306554 -2.888652 14 1 0 -8.228110 -2.056190 -2.615831 15 6 0 -11.354483 -2.206199 -2.208581 16 1 0 -11.641175 -2.232917 -3.270491 17 1 0 -10.879016 -3.159775 -1.935816 18 1 0 -12.247856 -2.068821 -1.583166 19 6 0 -7.719046 -0.164648 0.298746 20 6 0 -6.417573 -0.119174 0.215334 21 6 0 -10.266809 1.948374 -2.166229 22 1 0 -9.250861 1.966813 -2.593877 23 1 0 -10.786758 2.845991 -2.536912 24 6 0 -11.006450 0.671727 -2.578350 25 1 0 -12.038294 0.672853 -2.190928 26 1 0 -11.070784 0.583726 -3.674654 27 15 0 10.190574 0.841915 1.877177 28 15 0 10.073376 -2.062232 0.323356 29 6 0 11.355171 2.208961 2.205239 30 1 0 10.879361 3.162135 1.931666 31 1 0 11.642393 2.236909 3.266973 32 1 0 12.248258 2.071082 1.579523 33 6 0 8.746359 1.152043 2.959905 34 1 0 9.060486 1.286654 4.005824 35 1 0 8.229042 2.058714 2.614282 36 1 0 8.044579 0.309331 2.889067 37 6 0 8.761257 -3.310506 0.069368 38 1 0 9.003620 -4.248501 0.591176 39 1 0 7.806383 -2.914098 0.442401 40 1 0 8.659986 -3.511199 -1.007218 41 6 0 11.611066 -2.853783 -0.271383 42 1 0 11.767906 -3.821166 0.228529 43 1 0 11.538274 -3.009450 -1.357671 44 1 0 12.463970 -2.187987 -0.081860 45 6 0 7.718841 0.164220 -0.298347 46 6 0 11.007945 -0.668658 2.578270 47 1 0 11.072949 -0.579424 3.674435 48 1 0 12.039546 -0.670054 2.190197 49 6 0 10.268220 -1.945875 2.168046 50 1 0 10.788512 -2.843001 2.539436 51 1 0 9.252539 -1.963952 2.596341 52 74 0 -9.616682 -0.303371 0.557073 53 74 0 9.616384 0.302716 -0.557436 54 6 0 6.417380 0.118819 -0.214633 55 6 0 5.138003 0.079657 -0.143467 56 6 0 9.405734 2.328068 -1.078207 57 6 0 9.414342 -0.358279 -2.541743 58 8 0 9.274929 3.432063 -1.322634 59 8 0 9.292236 -0.751268 -3.603146 60 6 0 -9.415257 0.355298 2.542227 61 6 0 -9.406187 -2.329290 1.075718 62 8 0 -9.293442 0.747028 3.604127 63 8 0 -9.275348 -3.433528 1.319026 64 17 0 11.985864 0.548545 -0.967581 65 17 0 -11.986291 -0.549633 0.965998 66 6 0 -5.138183 -0.079794 0.144478 67 6 0 3.850179 0.053401 -0.095554 68 6 0 -3.850358 -0.053305 0.096776 69 6 0 2.569476 0.031966 -0.056391 70 6 0 -2.569655 -0.031523 0.057730 71 6 0 -1.283598 -0.014600 0.027457 72 6 0 -0.000091 0.000402 0.000703 73 6 0 1.283414 0.015306 -0.026066 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3842.837473 Sum of electronic and thermal Energies= -3842.781143 Sum of electronic and thermal Enthalpies= -3842.780199 Sum of electronic and thermal Free Energies= -3842.941902 W2C14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 10.610572 1.569560 -1.385716 2 15 0 10.700552 0.962286 1.838214 3 6 0 12.177588 1.715419 -2.319070 4 1 0 12.190234 0.962937 -3.120991 5 1 0 12.277825 2.719889 -2.756507 6 1 0 13.023582 1.509095 -1.649273 7 6 0 9.303337 2.059601 -2.567270 8 1 0 9.488188 3.070001 -2.961899 9 1 0 9.284860 1.343529 -3.401840 10 1 0 8.328110 2.032261 -2.060934 11 6 0 9.204362 1.490617 2.752721 12 1 0 9.456472 2.231802 3.525864 13 1 0 8.476692 1.920574 2.050292 14 1 0 8.744307 0.611481 3.226770 15 6 0 11.895140 0.444432 3.119378 16 1 0 12.102350 1.266591 3.820608 17 1 0 11.482582 -0.411289 3.673731 18 1 0 12.826389 0.127183 2.629411 19 6 0 8.355833 -0.370883 -0.073663 20 6 0 7.060368 -0.267150 -0.056841 21 6 0 10.659704 2.945458 -0.138799 22 1 0 9.613116 3.204060 0.091381 23 1 0 11.118524 3.837292 -0.594507 24 6 0 11.407509 2.523320 1.128900 25 1 0 12.466158 2.310782 0.907635 26 1 0 11.387990 3.319752 1.889841 27 15 0 -10.701682 -1.158183 -1.720197 28 15 0 -10.574937 -1.422466 1.549899 29 6 0 -11.915128 -0.799180 -3.037539 30 1 0 -11.520575 -0.002457 -3.685120 31 1 0 -12.115371 -1.695118 -3.644007 32 1 0 -12.847035 -0.444431 -2.575373 33 6 0 -9.204874 -1.758327 -2.588433 34 1 0 -9.450666 -2.581705 -3.275667 35 1 0 -8.763745 -0.927496 -3.158015 36 1 0 -8.463868 -2.098849 -1.851682 37 6 0 -9.254843 -1.765883 2.767830 38 1 0 -9.424282 -2.730675 3.269072 39 1 0 -8.282902 -1.780644 2.254761 40 1 0 -9.241385 -0.964529 3.520971 41 6 0 -12.135704 -1.488627 2.502789 42 1 0 -12.220680 -2.442370 3.044598 43 1 0 -12.154599 -0.655645 3.220598 44 1 0 -12.987168 -1.365136 1.819607 45 6 0 -8.362302 0.391986 0.032924 46 6 0 -11.377268 -2.646082 -0.842319 47 1 0 -11.353102 -3.518212 -1.514987 48 1 0 -12.436774 -2.426338 -0.632429 49 6 0 -10.610564 -2.921326 0.454174 50 1 0 -11.048914 -3.768434 1.005385 51 1 0 -9.561458 -3.184103 0.240763 52 74 0 10.273192 -0.632716 -0.118419 53 74 0 -10.282359 0.638805 0.055119 54 6 0 -7.066368 0.294958 0.022302 55 6 0 -5.782316 0.215427 0.014676 56 6 0 -10.072521 2.230675 -1.307847 57 6 0 -10.127630 2.001659 1.639213 58 8 0 -9.931264 3.078671 -2.053632 59 8 0 -10.022825 2.727992 2.510314 60 6 0 10.099923 -1.825237 -1.837246 61 6 0 10.057820 -2.355073 1.067794 62 8 0 9.984947 -2.458446 -2.776670 63 8 0 9.914325 -3.275740 1.721789 64 17 0 -12.666674 0.957791 0.030578 65 17 0 12.654688 -0.978958 -0.127754 66 6 0 5.776768 -0.182184 -0.043915 67 6 0 -4.497712 0.156601 0.008022 68 6 0 4.492352 -0.119093 -0.033903 69 6 0 -3.213943 0.109538 0.002176 70 6 0 3.208748 -0.068824 -0.025709 71 6 0 1.924238 -0.028326 -0.018995 72 6 0 -1.929378 0.071182 -0.003118 73 6 0 0.639633 0.005824 -0.013330 74 6 0 -0.644732 0.038114 -0.008110 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3880.879786 Sum of electronic and thermal Energies= -3880.822386 Sum of electronic and thermal Enthalpies= -3880.821442 Sum of electronic and thermal Free Energies= -3880.984359 W2C15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 11.338169 2.074795 0.250470 2 15 0 11.440489 -0.765398 1.916795 3 6 0 12.882181 2.850658 -0.348877 4 1 0 12.824939 2.966215 -1.441098 5 1 0 13.028633 3.836155 0.117681 6 1 0 13.733975 2.194822 -0.123199 7 6 0 10.026327 3.307839 -0.071599 8 1 0 10.256403 4.265952 0.418264 9 1 0 9.942109 3.467141 -1.156547 10 1 0 9.066815 2.921446 0.300049 11 6 0 9.981852 -1.041002 2.989744 12 1 0 10.280334 -1.133615 4.044772 13 1 0 9.277204 -0.205459 2.875544 14 1 0 9.473871 -1.962812 2.671386 15 6 0 12.606009 -2.112657 2.316787 16 1 0 12.876827 -2.097729 3.383086 17 1 0 12.138745 -3.078111 2.073162 18 1 0 13.507775 -1.994609 1.699559 19 6 0 9.004046 -0.180822 -0.312912 20 6 0 7.701026 -0.132520 -0.233109 21 6 0 11.503151 2.031524 2.101523 22 1 0 10.480390 2.061403 2.511973 23 1 0 12.013729 2.944749 2.446201 24 6 0 12.240636 0.774421 2.573052 25 1 0 13.278278 0.765438 2.201689 26 1 0 12.287879 0.727742 3.672762 27 15 0 -11.438077 0.765172 -1.917863 28 15 0 -11.337042 -2.074977 -0.251336 29 6 0 -12.603839 2.111742 -2.319482 30 1 0 -12.137547 3.077461 -2.075047 31 1 0 -12.873025 2.096755 -3.386192 32 1 0 -13.506469 1.993077 -1.703638 33 6 0 -9.978064 1.041739 -2.988689 34 1 0 -10.275083 1.134252 -4.044138 35 1 0 -9.471100 1.963832 -2.669530 36 1 0 -9.273072 0.206616 -2.873535 37 6 0 -10.025429 -3.307679 0.072956 38 1 0 -10.254466 -4.265879 -0.417225 39 1 0 -9.065403 -2.921076 -0.297139 40 1 0 -9.942954 -3.466898 1.158050 41 6 0 -12.881857 -2.851233 0.345426 42 1 0 -13.027319 -3.836733 -0.121436 43 1 0 -12.826372 -2.966857 1.437732 44 1 0 -13.733439 -2.195583 0.118415 45 6 0 -9.004580 0.181302 0.314668 46 6 0 -12.236319 -0.775095 -2.575396 47 1 0 -12.281808 -0.728462 -3.675182 48 1 0 -13.274572 -0.766688 -2.205729 49 6 0 -11.498906 -2.031778 -2.102654 50 1 0 -12.008354 -2.945294 -2.448232 51 1 0 -10.475419 -2.061025 -2.511338 52 74 0 10.902181 -0.323349 -0.545142 53 74 0 -10.903010 0.323328 0.544828 54 6 0 -7.701503 0.133175 0.235742 55 6 0 -6.423353 0.091708 0.167503 56 6 0 -10.711265 2.366819 0.989096 57 6 0 -10.731732 -0.258939 2.554560 58 8 0 -10.590114 3.480665 1.191826 59 8 0 -10.625674 -0.610120 3.632585 60 6 0 10.728701 0.258995 -2.554649 61 6 0 10.709225 -2.366746 -0.989283 62 8 0 10.621432 0.610166 -3.632558 63 8 0 10.587422 -3.480529 -1.191969 64 17 0 -13.286145 0.572029 0.897970 65 17 0 13.284812 -0.572829 -0.901343 66 6 0 6.422924 -0.090936 -0.164094 67 6 0 -5.134081 0.063894 0.120035 68 6 0 5.133676 -0.063051 -0.115991 69 6 0 -3.854781 0.041682 0.081115 70 6 0 3.854392 -0.040872 -0.076553 71 6 0 2.566877 -0.024547 -0.046107 72 6 0 -2.567259 0.025300 0.051026 73 6 0 -1.285114 0.011900 0.025477 74 6 0 1.284736 -0.011218 -0.020348 75 6 0 -0.000189 0.000326 0.002595 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3918.941694 Sum of electronic and thermal Energies= -3918.883503 Sum of electronic and thermal Enthalpies= -3918.882559 Sum of electronic and thermal Free Energies= -3919.048051 W2C16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 11.896730 1.577387 -1.376036 2 15 0 11.993144 0.948095 1.843302 3 6 0 13.456445 1.722960 -2.321601 4 1 0 13.457339 0.977696 -3.130349 5 1 0 13.559410 2.730738 -2.750700 6 1 0 14.306560 1.504575 -1.660949 7 6 0 10.582904 2.085119 -2.543088 8 1 0 10.770533 3.097279 -2.931875 9 1 0 10.552833 1.375212 -3.382568 10 1 0 9.611830 2.059572 -2.028738 11 6 0 10.501407 1.483424 2.761305 12 1 0 10.758752 2.219385 3.537722 13 1 0 9.776354 1.921222 2.061015 14 1 0 10.035380 0.605228 3.231229 15 6 0 13.184346 0.415234 3.121533 16 1 0 13.399251 1.232392 3.826276 17 1 0 12.765073 -0.439577 3.672240 18 1 0 14.112133 0.092272 2.628724 19 6 0 9.640459 -0.373430 -0.073006 20 6 0 8.343143 -0.269102 -0.053883 21 6 0 11.964075 2.944898 -0.120032 22 1 0 10.920876 3.211960 0.115830 23 1 0 12.429669 3.835398 -0.571443 24 6 0 12.712235 2.507453 1.142292 25 1 0 13.767826 2.285674 0.915647 26 1 0 12.702960 3.298986 1.908540 27 15 0 -11.973441 -1.148683 -1.734190 28 15 0 -11.860171 -1.442922 1.533300 29 6 0 -13.179129 -0.780416 -3.056205 30 1 0 -12.780824 0.021440 -3.695100 31 1 0 -13.375902 -1.671572 -3.670799 32 1 0 -14.113395 -0.429092 -2.596185 33 6 0 -10.470690 -1.740195 -2.598355 34 1 0 -10.710869 -2.557773 -3.294458 35 1 0 -10.026710 -0.903717 -3.157340 36 1 0 -9.734018 -2.086133 -1.859772 37 6 0 -10.539538 -1.796936 2.748030 38 1 0 -10.706975 -2.766887 3.239926 39 1 0 -9.567654 -1.804493 2.234678 40 1 0 -10.527250 -1.002818 3.508816 41 6 0 -13.420334 -1.524337 2.485973 42 1 0 -13.503628 -2.484836 3.015962 43 1 0 -13.440339 -0.700257 3.213975 44 1 0 -14.272045 -1.393229 1.804559 45 6 0 -9.649945 0.402899 0.040191 46 6 0 -12.652989 -2.644990 -0.873728 47 1 0 -12.625808 -3.510800 -1.554415 48 1 0 -13.713254 -2.426591 -0.666416 49 6 0 -11.891975 -2.932099 0.423637 50 1 0 -12.332581 -3.784347 0.965025 51 1 0 -10.842007 -3.192928 0.212037 52 74 0 11.553489 -0.631286 -0.122210 53 74 0 -11.567419 0.632516 0.059007 54 6 0 -8.351605 0.312413 0.031446 55 6 0 -7.069012 0.237598 0.025350 56 6 0 -11.381637 2.236180 -1.290001 57 6 0 -11.433011 1.979431 1.657607 58 8 0 -11.254240 3.091418 -2.030522 59 8 0 -11.339831 2.697265 2.537328 60 6 0 11.384177 -1.809573 -1.849925 61 6 0 11.354142 -2.359075 1.055198 62 8 0 11.272152 -2.435004 -2.795210 63 8 0 11.220287 -3.283455 1.706566 64 17 0 -13.961054 0.928504 0.032365 65 17 0 13.942179 -0.971927 -0.141073 66 6 0 7.061425 -0.182697 -0.038787 67 6 0 -5.782613 0.182830 0.020138 68 6 0 5.775459 -0.118440 -0.027232 69 6 0 -4.500272 0.139470 0.015632 70 6 0 4.493465 -0.067493 -0.017825 71 6 0 3.207555 -0.028050 -0.010456 72 6 0 -3.214213 0.105746 0.011719 73 6 0 -1.930725 0.078702 0.008139 74 6 0 -0.645153 0.053987 0.004315 75 6 0 1.924182 0.002845 -0.004684 76 6 0 0.638644 0.029527 0.000148 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3956.984614 Sum of electronic and thermal Energies= -3956.925376 Sum of electronic and thermal Enthalpies= -3956.924432 Sum of electronic and thermal Free Energies= -3957.092135 W2C17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -12.610384 -2.080910 0.211389 2 15 0 -12.704498 0.722034 1.938405 3 6 0 -14.155744 -2.851473 -0.391613 4 1 0 -14.105444 -2.945824 -1.486223 5 1 0 -14.295733 -3.846200 0.056996 6 1 0 -15.007954 -2.202630 -0.148075 7 6 0 -11.296779 -3.302735 -0.145374 8 1 0 -11.519975 -4.272001 0.325370 9 1 0 -11.219297 -3.438248 -1.234048 10 1 0 -10.336090 -2.920663 0.227705 11 6 0 -11.237652 0.976428 3.005654 12 1 0 -11.527145 1.046129 4.064949 13 1 0 -10.532994 0.144483 2.867524 14 1 0 -10.733123 1.905270 2.702612 15 6 0 -13.868537 2.058114 2.378953 16 1 0 -14.130314 2.019185 3.446897 17 1 0 -13.404724 3.029438 2.152663 18 1 0 -14.775049 1.952127 1.766520 19 6 0 -10.290113 0.191406 -0.321326 20 6 0 -8.985554 0.141868 -0.244982 21 6 0 -12.761147 -2.077858 2.064498 22 1 0 -11.734972 -2.114039 2.465818 23 1 0 -13.266983 -2.999390 2.393732 24 6 0 -13.496967 -0.832602 2.568885 25 1 0 -14.537471 -0.817446 2.205869 26 1 0 -13.535232 -0.809504 3.669698 27 15 0 12.705318 -0.720550 -1.938641 28 15 0 12.611465 2.080867 -0.209177 29 6 0 13.868582 -2.057127 -2.379709 30 1 0 13.403830 -3.028302 -2.154702 31 1 0 14.131140 -2.017354 -3.447430 32 1 0 14.774749 -1.952463 -1.766538 33 6 0 11.239001 -0.972646 -3.007165 34 1 0 11.529169 -1.041506 -4.066331 35 1 0 10.733492 -1.901376 -2.705419 36 1 0 10.534940 -0.140254 -2.868680 37 6 0 11.297912 3.302822 0.147345 38 1 0 11.521894 4.272420 -0.322339 39 1 0 10.337465 2.921389 -0.227012 40 1 0 11.219401 3.437415 1.236059 41 6 0 14.156479 2.850375 0.396049 42 1 0 14.297205 3.845482 -0.051486 43 1 0 14.105156 2.943707 1.490699 44 1 0 15.008712 2.201493 0.152699 45 6 0 10.289728 -0.191132 0.320594 46 6 0 13.499488 0.834082 -2.566972 47 1 0 13.538753 0.811956 -3.667770 48 1 0 14.539635 0.817841 -2.202987 49 6 0 12.764077 2.079397 -2.062147 50 1 0 13.270914 3.000863 -2.390022 51 1 0 11.738334 2.116711 -2.464461 52 74 0 -12.187733 0.334202 -0.536703 53 74 0 12.187215 -0.334726 0.536487 54 6 0 8.985187 -0.141235 0.244040 55 6 0 7.708276 -0.098229 0.177288 56 6 0 12.007236 -2.386662 0.936365 57 6 0 12.032524 0.201912 2.558387 58 8 0 11.892322 -3.505598 1.115115 59 8 0 11.935235 0.528808 3.645194 60 6 0 -12.033490 -0.204138 -2.558197 61 6 0 -12.008546 2.385854 -0.938456 62 8 0 -11.936314 -0.531933 -3.644742 63 8 0 -11.893964 3.504662 -1.118210 64 17 0 14.579668 -0.582312 0.858356 65 17 0 -14.580350 0.580536 -0.857692 66 6 0 -7.708621 0.099062 -0.178429 67 6 0 6.417584 -0.069232 0.130200 68 6 0 -6.417926 0.070120 -0.131485 69 6 0 5.139641 -0.046333 0.091498 70 6 0 -5.139976 0.047242 -0.092876 71 6 0 -3.850971 0.030886 -0.063429 72 6 0 3.850634 -0.030020 0.061976 73 6 0 2.569863 -0.017659 0.038037 74 6 0 1.283431 -0.008120 0.017934 75 6 0 -2.570196 0.018504 -0.039568 76 6 0 -0.000166 0.000403 -0.000800 77 6 0 -1.283767 0.008914 -0.019510 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3995.045436 Sum of electronic and thermal Energies= -3994.986311 Sum of electronic and thermal Enthalpies= -3994.985366 Sum of electronic and thermal Free Energies= -3995.151009 W2C18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -13.144725 1.462723 1.516661 2 15 0 -13.245388 1.140245 -1.748060 3 6 0 -14.704721 1.558275 2.468320 4 1 0 -14.725985 0.742601 3.205712 5 1 0 -14.786708 2.524934 2.987185 6 1 0 -15.556351 1.420029 1.788252 7 6 0 -11.824034 1.826410 2.728825 8 1 0 -11.989417 2.801337 3.211516 9 1 0 -11.813611 1.039381 3.496970 10 1 0 -10.851953 1.826610 2.215779 11 6 0 -11.737152 1.723480 -2.608585 12 1 0 -11.972039 2.535887 -3.312519 13 1 0 -11.004221 2.074020 -1.868440 14 1 0 -11.291007 0.881893 -3.158082 15 6 0 -14.444089 0.763492 -3.074144 16 1 0 -14.637536 1.650170 -3.696227 17 1 0 -14.042620 -0.043157 -3.704971 18 1 0 -15.380533 0.415539 -2.615982 19 6 0 -10.937138 -0.411757 0.047271 20 6 0 -9.636588 -0.326423 0.040706 21 6 0 -13.172494 2.942685 0.394006 22 1 0 -12.121666 3.201553 0.184230 23 1 0 -13.615108 3.799705 0.926135 24 6 0 -13.928128 2.644553 -0.904099 25 1 0 -14.989192 2.427794 -0.699277 26 1 0 -13.897770 3.504325 -1.592282 27 15 0 13.283511 -0.938927 1.844381 28 15 0 13.180969 -1.579776 -1.372323 29 6 0 14.472472 -0.397188 3.121049 30 1 0 14.048221 0.455783 3.670794 31 1 0 14.693571 -1.211837 3.826781 32 1 0 15.397294 -0.068838 2.626231 33 6 0 11.795471 -1.481192 2.764584 34 1 0 12.056867 -2.214605 3.542074 35 1 0 11.325082 -0.604550 3.233056 36 1 0 11.072182 -1.923531 2.065317 37 6 0 11.861520 -2.099159 -2.528163 38 1 0 12.050842 -3.112151 -2.913976 39 1 0 10.893960 -2.075329 -2.007145 40 1 0 11.822288 -1.392855 -3.370297 41 6 0 14.734414 -1.724149 -2.328384 42 1 0 14.839315 -2.733889 -2.752372 43 1 0 14.725755 -0.983504 -3.141334 44 1 0 15.587918 -1.497243 -1.675046 45 6 0 10.925101 0.378047 -0.072955 46 6 0 14.011618 -2.495802 1.146861 47 1 0 14.010558 -3.284805 1.915782 48 1 0 15.064644 -2.266422 0.915974 49 6 0 13.262819 -2.942849 -0.111757 50 1 0 13.733427 -3.831511 -0.561583 51 1 0 12.222384 -3.216761 0.128448 52 74 0 -12.852197 -0.625976 0.061808 53 74 0 12.834388 0.631699 -0.125105 54 6 0 9.626078 0.272350 -0.051539 55 6 0 8.346192 0.183964 -0.034405 56 6 0 12.648757 2.361287 1.048774 57 6 0 12.670345 1.801313 -1.857766 58 8 0 12.523165 3.287237 1.700079 59 8 0 12.561908 2.421925 -2.806946 60 6 0 -12.737241 -1.957370 1.673861 61 6 0 -12.686145 -2.240014 -1.274092 62 8 0 -12.655107 -2.666889 2.561684 63 8 0 -12.570182 -3.101628 -2.009585 64 17 0 15.229833 0.965849 -0.150068 65 17 0 -15.254120 -0.901117 0.031259 66 6 0 -8.355440 -0.255360 0.036354 67 6 0 7.058729 0.117652 -0.021073 68 6 0 -7.067294 -0.203702 0.032701 69 6 0 5.778364 0.065177 -0.010166 70 6 0 -5.786400 -0.163402 0.029611 71 6 0 -4.498827 -0.132649 0.026880 72 6 0 4.491055 0.024668 -0.001517 73 6 0 3.209039 -0.006348 0.005241 74 6 0 -3.216615 -0.108903 0.024394 75 6 0 -0.646970 -0.070642 0.018676 76 6 0 -1.929810 -0.088796 0.021680 77 6 0 1.922312 -0.031325 0.010672 78 6 0 0.639521 -0.051935 0.015050 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4033.088924 Sum of electronic and thermal Energies= -4033.027830 Sum of electronic and thermal Enthalpies= -4033.026886 Sum of electronic and thermal Free Energies= -4033.199487 W2C19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 13.908016 2.018444 -0.547509 2 15 0 14.010615 0.009906 2.058811 3 6 0 15.438228 2.512764 -1.419308 4 1 0 15.361240 2.214989 -2.475262 5 1 0 15.590064 3.600445 -1.354206 6 1 0 16.295219 1.983278 -0.981364 7 6 0 12.587399 3.049939 -1.281395 8 1 0 12.823424 4.120640 -1.187601 9 1 0 12.482665 2.794022 -2.345863 10 1 0 11.635857 2.833148 -0.775755 11 6 0 12.558325 0.187186 3.161107 12 1 0 12.864376 0.497442 4.171492 13 1 0 11.864864 0.928199 2.739496 14 1 0 12.033719 -0.777521 3.217844 15 6 0 15.160031 -1.103560 2.938343 16 1 0 15.439272 -0.690956 3.919327 17 1 0 14.677512 -2.082005 3.078401 18 1 0 16.058136 -1.241541 2.319900 19 6 0 11.570513 -0.279425 -0.222552 20 6 0 10.265336 -0.196521 -0.163064 21 6 0 14.106782 2.670328 1.182905 22 1 0 13.092150 2.868897 1.565593 23 1 0 14.632960 3.637651 1.153138 24 6 0 14.838947 1.669868 2.082836 25 1 0 15.869376 1.504116 1.728778 26 1 0 14.904282 2.037857 3.119241 27 15 0 -13.985862 1.316120 -1.602845 28 15 0 -13.876965 -1.897109 -0.892607 29 6 0 -15.153430 2.720152 -1.587678 30 1 0 -14.693993 3.564796 -1.053533 31 1 0 -15.411456 3.032547 -2.610604 32 1 0 -16.061406 2.416949 -1.047619 33 6 0 -12.518249 1.909644 -2.524681 34 1 0 -12.805952 2.320714 -3.503990 35 1 0 -12.017579 2.689926 -1.933380 36 1 0 -11.810511 1.080481 -2.663693 37 6 0 -12.550943 -3.155659 -0.956237 38 1 0 -12.764951 -3.917775 -1.720625 39 1 0 -11.594593 -2.662415 -1.180308 40 1 0 -12.470531 -3.641566 0.027121 41 6 0 -15.413590 -2.839337 -0.581296 42 1 0 -15.544664 -3.631063 -1.333853 43 1 0 -15.360894 -3.289876 0.420626 44 1 0 -16.272025 -2.154229 -0.598077 45 6 0 -11.579598 0.088196 0.370941 46 6 0 -14.771999 0.051875 -2.710477 47 1 0 -14.811296 0.435093 -3.742669 48 1 0 -15.812041 -0.057172 -2.362547 49 6 0 -14.030808 -1.287093 -2.642520 50 1 0 -14.533855 -2.051705 -3.255553 51 1 0 -13.005233 -1.185716 -3.034084 52 74 0 13.463223 -0.500762 -0.386006 53 74 0 -13.476618 0.140206 0.609780 54 6 0 -10.273470 0.073188 0.284347 55 6 0 -8.997567 0.060749 0.209197 56 6 0 -13.319928 1.944963 1.666404 57 6 0 -13.332279 -1.030678 2.341982 58 8 0 -13.217548 2.942621 2.206730 59 8 0 -13.240284 -1.696996 3.261637 60 6 0 13.296911 -0.715299 -2.464644 61 6 0 13.279559 -2.559486 -0.036019 62 8 0 13.194080 -0.795680 -3.596503 63 8 0 13.163259 -3.669833 0.190893 64 17 0 -15.878766 0.252837 0.967859 65 17 0 15.858708 -0.853530 -0.613915 66 6 0 8.990225 -0.124739 -0.112463 67 6 0 -7.705374 0.054403 0.156997 68 6 0 7.698408 -0.074200 -0.077139 69 6 0 -6.428622 0.050599 0.115274 70 6 0 6.421932 -0.034031 -0.048952 71 6 0 5.131519 -0.005252 -0.028240 72 6 0 -5.138091 0.049090 0.084948 73 6 0 -3.858614 0.048570 0.062028 74 6 0 3.852118 0.015695 -0.012217 75 6 0 1.281914 0.039064 0.010728 76 6 0 2.564160 0.029664 0.000159 77 6 0 -2.570637 0.048236 0.045185 78 6 0 -1.288377 0.047314 0.031877 79 6 0 -0.003233 0.044456 0.020873 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4071.148675 Sum of electronic and thermal Energies= -4071.086811 Sum of electronic and thermal Enthalpies= -4071.085867 Sum of electronic and thermal Free Energies= -4071.259710 W2C20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -14.428890 1.475904 1.505919 2 15 0 -14.520119 1.138535 -1.757200 3 6 0 -15.988164 1.579539 2.457945 4 1 0 -16.009342 0.768871 3.200856 5 1 0 -16.069435 2.549774 2.970204 6 1 0 -16.840052 1.436528 1.779218 7 6 0 -13.107604 1.845375 2.715978 8 1 0 -13.271787 2.822891 3.193849 9 1 0 -13.097466 1.062106 3.487956 10 1 0 -12.135744 1.841756 2.202518 11 6 0 -13.007825 1.718539 -2.613049 12 1 0 -13.238744 2.528781 -3.320801 13 1 0 -12.278050 2.070823 -1.870611 14 1 0 -12.559594 0.874725 -3.157395 15 6 0 -15.712801 0.757821 -3.087671 16 1 0 -15.903987 1.642403 -3.713430 17 1 0 -15.308292 -0.050779 -3.714038 18 1 0 -16.650803 0.410811 -2.631985 19 6 0 -12.223698 -0.417490 0.051200 20 6 0 -10.921158 -0.336331 0.046757 21 6 0 -14.455071 2.951104 0.376398 22 1 0 -13.403839 3.209775 0.168377 23 1 0 -14.899813 3.810274 0.903260 24 6 0 -15.206505 2.646573 -0.922718 25 1 0 -16.267919 2.429600 -0.720072 26 1 0 -15.174569 3.503159 -1.614814 27 15 0 14.571597 -0.926976 1.846289 28 15 0 14.463727 -1.583538 -1.366882 29 6 0 15.759870 -0.377098 3.120206 30 1 0 15.332839 0.475933 3.667700 31 1 0 15.985276 -1.188606 3.828192 32 1 0 16.682429 -0.046433 2.622706 33 6 0 13.086152 -1.470907 2.769950 34 1 0 13.350067 -2.200761 3.549952 35 1 0 12.613399 -0.593873 3.235290 36 1 0 12.363613 -1.917638 2.072696 37 6 0 13.139979 -2.113151 -2.513390 38 1 0 13.329739 -3.127778 -2.894697 39 1 0 12.175000 -2.088511 -1.987638 40 1 0 13.094655 -1.411392 -3.359006 41 6 0 16.012514 -1.730880 -2.330081 42 1 0 16.118354 -2.743283 -2.747434 43 1 0 15.997290 -0.995967 -3.148132 44 1 0 16.868465 -1.496231 -1.682742 45 6 0 12.210150 0.383537 -0.074478 46 6 0 15.304562 -2.484466 1.154893 47 1 0 15.308593 -3.269780 1.927587 48 1 0 16.355923 -2.251311 0.920315 49 6 0 14.554794 -2.940561 -0.099941 50 1 0 15.027997 -3.829447 -0.546597 51 1 0 13.516101 -3.217648 0.144172 52 74 0 -14.136332 -0.619708 0.061587 53 74 0 14.116209 0.632879 -0.129530 54 6 0 10.909516 0.277145 -0.051023 55 6 0 9.631318 0.187046 -0.031879 56 6 0 13.942490 2.365983 1.038085 57 6 0 13.957065 1.791427 -1.868666 58 8 0 13.823932 3.294472 1.687574 59 8 0 13.851734 2.405928 -2.822457 60 6 0 -14.037602 -1.941653 1.681216 61 6 0 -13.985246 -2.238086 -1.268000 62 8 0 -13.964670 -2.646149 2.574128 63 8 0 -13.877986 -3.102667 -2.001774 64 17 0 16.517752 0.959883 -0.159752 65 17 0 -16.545325 -0.877906 0.026314 66 6 0 -9.641403 -0.268042 0.044185 67 6 0 8.342428 0.118665 -0.016730 68 6 0 -8.351607 -0.218570 0.042181 69 6 0 7.063659 0.064029 -0.004150 70 6 0 -7.072151 -0.180037 0.040556 71 6 0 -5.783076 -0.151296 0.039221 72 6 0 5.774963 0.021836 0.005956 73 6 0 4.494336 -0.010066 0.013938 74 6 0 -4.502178 -0.130082 0.038122 75 6 0 -1.932325 -0.098344 0.034924 76 6 0 -3.214090 -0.112902 0.036714 77 6 0 3.206379 -0.035301 0.020436 78 6 0 -0.644825 -0.084880 0.032582 79 6 0 1.924707 -0.055219 0.025585 80 6 0 0.637237 -0.071362 0.029604 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4109.192724 Sum of electronic and thermal Energies= -4109.129782 Sum of electronic and thermal Enthalpies= -4109.128838 Sum of electronic and thermal Free Energies= -4109.306328 W2CC in triplet: W2C4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.358336 -1.922016 -0.736028 2 15 0 4.468939 1.266652 -1.571396 3 6 0 5.929458 -2.760989 -0.320106 4 1 0 5.874371 -3.144666 0.708975 5 1 0 6.113840 -3.595182 -1.013448 6 1 0 6.758515 -2.041928 -0.370702 7 6 0 3.093278 -3.240337 -0.771769 8 1 0 3.363970 -4.022811 -1.496544 9 1 0 3.012197 -3.689461 0.228970 10 1 0 2.121089 -2.805319 -1.043811 11 6 0 3.045907 1.847138 -2.565838 12 1 0 3.382212 2.226263 -3.542468 13 1 0 2.336236 1.021350 -2.715156 14 1 0 2.531405 2.651965 -2.021102 15 6 0 5.648157 2.659333 -1.528641 16 1 0 5.945869 2.950258 -2.547231 17 1 0 5.178002 3.518559 -1.028204 18 1 0 6.535468 2.361389 -0.952367 19 6 0 1.918749 0.067018 0.260689 20 6 0 0.644376 0.022323 0.087237 21 6 0 4.542693 -1.377521 -2.501136 22 1 0 3.525959 -1.296081 -2.919548 23 1 0 5.061733 -2.163637 -3.072314 24 6 0 5.284096 -0.041236 -2.602275 25 1 0 6.317448 -0.134973 -2.230070 26 1 0 5.348696 0.300781 -3.647547 27 15 0 -4.469257 -1.267001 1.571062 28 15 0 -4.358263 1.921847 0.736446 29 6 0 -5.648533 -2.659616 1.527815 30 1 0 -5.178337 -3.518757 1.027272 31 1 0 -5.946433 -2.950746 2.546292 32 1 0 -6.535732 -2.361501 0.951457 33 6 0 -3.046402 -1.847765 2.565596 34 1 0 -3.382865 -2.227060 3.542106 35 1 0 -2.531870 -2.652517 2.020776 36 1 0 -2.336704 -1.022048 2.715172 37 6 0 -3.093045 3.240000 0.772731 38 1 0 -3.363763 4.022331 1.497649 39 1 0 -2.120960 2.804788 1.044836 40 1 0 -3.011727 3.689359 -0.227884 41 6 0 -5.929206 2.761122 0.320457 42 1 0 -6.113593 3.595180 1.013959 43 1 0 -5.873903 3.145025 -0.708528 44 1 0 -6.758363 2.042155 0.370756 45 6 0 -1.918714 -0.067087 -0.260426 46 6 0 -5.284512 0.040703 2.602095 47 1 0 -5.349328 -0.301550 3.647275 48 1 0 -6.317789 0.134600 2.229720 49 6 0 -4.542993 1.376958 2.501396 50 1 0 -5.062081 2.162983 3.072656 51 1 0 -3.526343 1.295350 2.919981 52 74 0 3.848230 0.170444 0.665282 53 74 0 -3.848143 -0.170341 -0.665277 54 6 0 -0.644344 -0.022450 -0.086936 55 6 0 -3.448219 -2.020197 -1.588092 56 6 0 -3.452152 0.958264 -2.399221 57 8 0 -3.204720 -3.033591 -2.044159 58 8 0 -3.215231 1.601061 -3.307447 59 6 0 3.452439 -0.957838 2.399472 60 6 0 3.448215 2.020482 1.587698 61 8 0 3.215599 -1.600509 3.307810 62 8 0 3.204674 3.033993 2.043483 63 17 0 -6.121034 -0.363637 -1.311051 64 17 0 6.121152 0.364141 1.310786 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3500.351076 Sum of electronic and thermal Energies= -3500.302994 Sum of electronic and thermal Enthalpies= -3500.302050 Sum of electronic and thermal Free Energies= -3500.441781 W2C5 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.951671 -0.747699 -1.912414 2 15 0 5.083463 2.049002 -0.178776 3 6 0 6.545407 -1.563401 -2.293976 4 1 0 6.548067 -2.572664 -1.857544 5 1 0 6.690684 -1.632785 -3.382514 6 1 0 7.369049 -0.994381 -1.841329 7 6 0 3.681419 -1.692033 -2.822426 8 1 0 3.900801 -1.701960 -3.900609 9 1 0 3.663338 -2.725563 -2.446899 10 1 0 2.696620 -1.236202 -2.648112 11 6 0 3.625033 3.141770 -0.357692 12 1 0 3.913475 4.116468 -0.778809 13 1 0 2.881316 2.661702 -1.008986 14 1 0 3.167626 3.293465 0.630825 15 6 0 6.305442 3.020319 0.769631 16 1 0 6.548144 3.960292 0.251785 17 1 0 5.893323 3.249366 1.763379 18 1 0 7.216849 2.420475 0.901089 19 6 0 2.617932 -0.131362 0.245366 20 6 0 1.353534 -0.044677 0.107010 21 6 0 5.030539 0.908471 -2.743195 22 1 0 3.989727 1.234023 -2.904581 23 1 0 5.490523 0.796324 -3.737989 24 6 0 5.795274 1.924145 -1.888898 25 1 0 6.848308 1.621188 -1.768047 26 1 0 5.799622 2.918693 -2.362641 27 15 0 -5.126635 -1.551447 1.270415 28 15 0 -5.315989 1.706457 1.049831 29 6 0 -6.027161 -3.059408 0.774713 30 1 0 -5.341013 -3.746053 0.257871 31 1 0 -6.443376 -3.564927 1.659241 32 1 0 -6.835447 -2.777272 0.085320 33 6 0 -3.778823 -2.090057 2.380957 34 1 0 -4.175749 -2.684557 3.217629 35 1 0 -3.065968 -2.699161 1.806593 36 1 0 -3.242924 -1.212792 2.769564 37 6 0 -4.182393 3.049005 1.548156 38 1 0 -4.634621 3.661029 2.343187 39 1 0 -3.237349 2.615091 1.904137 40 1 0 -3.972094 3.689967 0.679590 41 6 0 -6.854803 2.519372 0.496758 42 1 0 -7.250396 3.166870 1.293585 43 1 0 -6.645238 3.126952 -0.395727 44 1 0 -7.595315 1.756724 0.220197 45 6 0 -2.536549 0.064279 -0.264259 46 6 0 -6.300276 -0.585168 2.320155 47 1 0 -6.499674 -1.140893 3.250293 48 1 0 -7.248110 -0.529532 1.761071 49 6 0 -5.746601 0.810035 2.613165 50 1 0 -6.468882 1.415996 3.182805 51 1 0 -4.827246 0.753449 3.218042 52 74 0 4.574295 -0.346357 0.591116 53 74 0 -4.387898 -0.010105 -0.647269 54 6 0 -1.211547 0.043584 -0.147697 55 6 0 0.045254 0.011023 -0.025294 56 6 0 -3.916992 -1.783774 -1.745375 57 6 0 -4.123698 1.740196 -1.805266 58 8 0 -3.654943 -2.750481 -2.275885 59 8 0 -3.976645 2.721608 -2.358118 60 6 0 4.246449 -2.358608 0.999508 61 6 0 4.072349 0.231585 2.568938 62 8 0 4.038412 -3.464451 1.184568 63 8 0 3.774783 0.571898 3.611995 64 17 0 -6.632833 -0.314225 -1.584570 65 17 0 6.861854 -0.524964 1.165448 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3538.398888 Sum of electronic and thermal Energies= -3538.349733 Sum of electronic and thermal Enthalpies= -3538.348789 Sum of electronic and thermal Free Energies= -3538.491510 W2C6 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.614261 2.010940 0.512028 2 15 0 5.725694 -1.044909 1.747191 3 6 0 7.174603 2.818711 0.003526 4 1 0 7.117662 3.076272 -1.064077 5 1 0 7.344597 3.732186 0.592758 6 1 0 8.013208 2.122407 0.140379 7 6 0 4.330475 3.305077 0.378949 8 1 0 4.587455 4.177115 0.998899 9 1 0 4.245749 3.621578 -0.670987 10 1 0 3.363478 2.893980 0.701711 11 6 0 4.288329 -1.482230 2.793017 12 1 0 4.610215 -1.729090 3.815807 13 1 0 3.581001 -0.641552 2.821183 14 1 0 3.775440 -2.349906 2.353360 15 6 0 6.898068 -2.435117 1.906107 16 1 0 7.183985 -2.588114 2.957563 17 1 0 6.428370 -3.351712 1.520091 18 1 0 7.792327 -2.219989 1.304246 19 6 0 3.208133 -0.110753 -0.279077 20 6 0 1.925232 -0.063440 -0.154152 21 6 0 5.796329 1.695951 2.333231 22 1 0 4.778846 1.667230 2.756642 23 1 0 6.313429 2.548916 2.800803 24 6 0 6.537793 0.383851 2.606227 25 1 0 7.571547 0.429410 2.226310 26 1 0 6.599808 0.178112 3.686773 27 15 0 -5.711170 1.244347 -1.620021 28 15 0 -5.610980 -1.932894 -0.740723 29 6 0 -6.890626 2.637671 -1.629482 30 1 0 -6.430520 3.505824 -1.135142 31 1 0 -7.167073 2.909754 -2.659177 32 1 0 -7.789380 2.349964 -1.065930 33 6 0 -4.266195 1.808726 -2.592093 34 1 0 -4.580097 2.174250 -3.581291 35 1 0 -3.761690 2.619907 -2.047438 36 1 0 -3.554680 0.979970 -2.713465 37 6 0 -4.334181 -3.240640 -0.736284 38 1 0 -4.583710 -4.034286 -1.456477 39 1 0 -3.360499 -2.800294 -0.993818 40 1 0 -4.268139 -3.676245 0.271496 41 6 0 -7.182196 -2.784277 -0.350736 42 1 0 -7.344841 -3.625935 -1.040430 43 1 0 -7.143958 -3.158745 0.682519 44 1 0 -8.016441 -2.073198 -0.423180 45 6 0 -3.211926 0.082966 0.299605 46 6 0 0.634975 -0.023035 -0.041859 47 6 0 -6.504407 -0.078230 -2.650059 48 1 0 -6.549252 0.249846 -3.700823 49 1 0 -7.544310 -0.168700 -2.295814 50 6 0 -5.763368 -1.412014 -2.516697 51 1 0 -6.269767 -2.206442 -3.087696 52 1 0 -4.738806 -1.333759 -2.916200 53 74 0 5.139168 -0.245752 -0.618683 54 74 0 -5.144584 0.179601 0.643739 55 6 0 -1.928846 0.045835 0.173537 56 6 0 -0.638464 0.010996 0.060616 57 6 0 -4.805401 2.042168 1.564111 58 6 0 -4.818110 -0.918919 2.410129 59 8 0 -4.599222 3.063276 2.021368 60 8 0 -4.622938 -1.545685 3.339292 61 6 0 4.803148 0.643277 -2.497337 62 6 0 4.797146 -2.201658 -1.317583 63 8 0 4.603234 1.159669 -3.491191 64 8 0 4.590166 -3.268676 -1.653518 65 17 0 -7.451342 0.365008 1.199234 66 17 0 7.442918 -0.492303 -1.165095 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3576.460491 Sum of electronic and thermal Energies= -3576.410541 Sum of electronic and thermal Enthalpies= -3576.409597 Sum of electronic and thermal Free Energies= -3576.553731 W2C7 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.176552 0.091942 2.065662 2 15 0 -6.275982 1.988013 -0.617473 3 6 0 -7.774849 -0.429508 2.789397 4 1 0 -7.829075 -1.527812 2.790721 5 1 0 -7.872614 -0.055405 3.819511 6 1 0 -8.600146 -0.049591 2.171611 7 6 0 -4.899148 -0.474185 3.242510 8 1 0 -5.074257 -0.050698 4.242867 9 1 0 -4.926968 -1.571907 3.304298 10 1 0 -3.908587 -0.167707 2.877988 11 6 0 -4.778392 2.996396 -0.922602 12 1 0 -5.020805 4.069605 -0.921818 13 1 0 -4.027241 2.785144 -0.148748 14 1 0 -4.351861 2.719854 -1.897764 15 6 0 -7.503417 2.561202 -1.843208 16 1 0 -7.693357 3.639551 -1.734950 17 1 0 -7.125256 2.358957 -2.856077 18 1 0 -8.438565 2.001334 -1.702404 19 6 0 -3.912899 -0.263117 -0.206617 20 6 0 -2.644307 -0.153771 -0.129899 21 6 0 -6.163003 1.943138 2.184541 22 1 0 -5.105369 2.254141 2.181753 23 1 0 -6.586766 2.250811 3.153806 24 6 0 -6.923252 2.580769 1.018019 25 1 0 -7.990601 2.307006 1.049126 26 1 0 -6.871442 3.680338 1.061537 27 15 0 6.448910 -1.666847 -1.124625 28 15 0 6.528262 1.600530 -1.251235 29 6 0 7.415619 -3.077154 -0.486519 30 1 0 6.763567 -3.730113 0.111742 31 1 0 7.841766 -3.658215 -1.318258 32 1 0 8.219132 -2.691129 0.156630 33 6 0 5.110098 -2.374102 -2.148465 34 1 0 5.518964 -3.043079 -2.920673 35 1 0 4.426671 -2.940580 -1.499487 36 1 0 4.537458 -1.564811 -2.622842 37 6 0 5.349363 2.853260 -1.864964 38 1 0 5.771569 3.394695 -2.725025 39 1 0 4.412621 2.358867 -2.158580 40 1 0 5.131353 3.571784 -1.061380 41 6 0 8.052326 2.508836 -0.817103 42 1 0 8.414306 3.082503 -1.683439 43 1 0 7.840607 3.197738 0.013650 44 1 0 8.819642 1.799134 -0.479497 45 6 0 3.824419 0.066184 0.259421 46 6 0 7.570200 -0.777309 -2.293434 47 1 0 7.776639 -1.421372 -3.163065 48 1 0 8.523090 -0.628712 -1.760520 49 6 0 6.961607 0.559045 -2.721370 50 1 0 7.651305 1.124550 -3.367805 51 1 0 6.034040 0.406687 -3.296567 52 74 0 -5.876193 -0.536732 -0.400859 53 74 0 5.676454 0.047142 0.626758 54 6 0 2.495044 0.046851 0.166909 55 6 0 1.238107 0.022592 0.080967 56 6 0 5.247715 -1.627493 1.878553 57 6 0 5.377712 1.885083 1.634586 58 8 0 5.006131 -2.550099 2.491782 59 8 0 5.210523 2.905825 2.103816 60 6 0 -5.623398 -2.575293 -0.031773 61 6 0 -5.487422 -0.855524 -2.456708 62 8 0 -5.459310 -3.680172 0.194075 63 8 0 -5.247829 -1.006721 -3.557929 64 17 0 7.940313 -0.086884 1.566757 65 17 0 -8.208576 -0.806208 -0.741732 66 6 0 -1.333458 -0.073020 -0.056938 67 6 0 -0.076055 -0.016970 0.008501 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3614.507925 Sum of electronic and thermal Energies= -3614.456907 Sum of electronic and thermal Enthalpies= -3614.455963 Sum of electronic and thermal Free Energies= -3614.602999 W2C8 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.862453 -2.021502 0.495591 2 15 0 -6.974884 1.012750 1.782900 3 6 0 -8.421416 -2.842623 0.004347 4 1 0 -8.380063 -3.084544 -1.067624 5 1 0 -8.570035 -3.766142 0.583545 6 1 0 -9.265586 -2.158262 0.164891 7 6 0 -5.566325 -3.298659 0.321341 8 1 0 -5.802642 -4.183723 0.930925 9 1 0 -5.494677 -3.596683 -0.734940 10 1 0 -4.598968 -2.881103 0.634507 11 6 0 -5.521751 1.441583 2.810635 12 1 0 -5.826025 1.669486 3.843155 13 1 0 -4.809092 0.604976 2.811372 14 1 0 -5.021586 2.319123 2.375951 15 6 0 -8.153254 2.391622 1.990515 16 1 0 -8.421204 2.523413 3.049510 17 1 0 -7.696460 3.318209 1.612951 18 1 0 -9.056380 2.181266 1.400365 19 6 0 -4.498314 0.129784 -0.302587 20 6 0 -3.211499 0.084520 -0.197247 21 6 0 -7.015692 -1.737772 2.325182 22 1 0 -5.991021 -1.707574 2.730774 23 1 0 -7.517747 -2.602166 2.788096 24 6 0 -7.761752 -0.435860 2.632933 25 1 0 -8.801345 -0.482752 2.269545 26 1 0 -7.806480 -0.248501 3.717660 27 15 0 6.975001 -1.012608 -1.782878 28 15 0 6.861910 2.021617 -0.495550 29 6 0 8.153662 -2.391224 -1.990557 30 1 0 7.697087 -3.317923 -1.613004 31 1 0 8.421606 -2.522929 -3.049565 32 1 0 9.056759 -2.180680 -1.400432 33 6 0 5.521943 -1.441732 -2.810598 34 1 0 5.826259 -1.669530 -3.843129 35 1 0 5.021979 -2.319399 -2.375942 36 1 0 4.809097 -0.605285 -2.811300 37 6 0 5.565430 3.298414 -0.321274 38 1 0 5.801502 4.183553 -0.930842 39 1 0 4.598191 2.880592 -0.634449 40 1 0 5.493697 3.596402 0.735012 41 6 0 8.420651 2.843152 -0.004297 42 1 0 8.569032 3.766708 -0.583499 43 1 0 8.379231 3.085067 1.067672 44 1 0 9.264998 2.159008 -0.164837 45 6 0 4.498341 -0.130259 0.302672 46 6 0 7.761544 0.436183 -2.632907 47 1 0 7.806304 0.248831 -3.717635 48 1 0 8.801134 0.483292 -2.269536 49 6 0 7.015216 1.737938 -2.325142 50 1 0 7.517087 2.602447 -2.788041 51 1 0 5.990554 1.707538 -2.730745 52 74 0 -6.428800 0.256840 -0.605077 53 74 0 6.428861 -0.256828 0.605134 54 6 0 3.211524 -0.085435 0.197159 55 6 0 1.921592 -0.047046 0.107539 56 6 0 6.135381 -2.226308 1.283931 57 6 0 6.140881 0.594026 2.507703 58 8 0 5.955700 -3.301531 1.610096 59 8 0 5.967940 1.089944 3.517198 60 6 0 -6.140788 -0.594014 -2.507648 61 6 0 -6.134724 2.226216 -1.283905 62 8 0 -5.967798 -1.089833 -3.517184 63 8 0 -5.954727 3.301389 -1.610060 64 17 0 8.758522 -0.483008 1.079715 65 17 0 -8.758345 0.483611 -1.079906 66 6 0 -1.921560 0.045876 -0.107828 67 6 0 -0.644358 0.014412 -0.035073 68 6 0 0.644394 -0.015703 0.034648 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3652.568710 Sum of electronic and thermal Energies= -3652.516889 Sum of electronic and thermal Enthalpies= -3652.515945 Sum of electronic and thermal Free Energies= -3652.664935 W2C9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.452181 -1.259328 1.704225 2 15 0 7.513666 -1.333294 -1.578411 3 6 0 9.047915 -1.272784 2.600191 4 1 0 9.119165 -0.369228 3.222977 5 1 0 9.127460 -2.165620 3.238125 6 1 0 9.875491 -1.251223 1.877958 7 6 0 6.173185 -1.438151 2.998184 8 1 0 6.335004 -2.353833 3.586467 9 1 0 6.213757 -0.566566 3.667776 10 1 0 5.181437 -1.471124 2.525515 11 6 0 5.997614 -1.973818 -2.380323 12 1 0 6.221280 -2.865139 -2.985333 13 1 0 5.252259 -2.223828 -1.612499 14 1 0 5.574035 -1.191352 -3.026527 15 6 0 8.728771 -1.129695 -2.927346 16 1 0 8.899394 -2.082551 -3.450438 17 1 0 8.353138 -0.384108 -3.643394 18 1 0 9.673849 -0.761473 -2.504037 19 6 0 5.198629 0.341271 0.040155 20 6 0 3.927469 0.217816 0.045920 21 6 0 7.407351 -2.861148 0.767128 22 1 0 6.344591 -3.102492 0.600899 23 1 0 7.826320 -3.664828 1.393372 24 6 0 8.155250 -2.747772 -0.564186 25 1 0 9.226516 -2.549408 -0.396544 26 1 0 8.085961 -3.682118 -1.143725 27 15 0 -7.836130 -1.574339 1.262795 28 15 0 -7.689338 1.692019 1.138882 29 6 0 -8.928459 -2.941727 0.746182 30 1 0 -8.344686 -3.687711 0.187474 31 1 0 -9.383931 -3.423856 1.624219 32 1 0 -9.709985 -2.537321 0.087382 33 6 0 -6.533076 -2.317270 2.308233 34 1 0 -6.974637 -2.891958 3.136338 35 1 0 -5.916751 -2.985081 1.688987 36 1 0 -5.882501 -1.527059 2.708568 37 6 0 -6.428402 2.920730 1.624209 38 1 0 -6.798038 3.556588 2.442826 39 1 0 -5.514412 2.398314 1.940185 40 1 0 -6.188208 3.554644 0.758120 41 6 0 -9.172372 2.649242 0.667262 42 1 0 -9.480909 3.308296 1.492580 43 1 0 -8.943212 3.257993 -0.219569 44 1 0 -9.985383 1.960366 0.401110 45 6 0 -5.117868 -0.048753 -0.259913 46 6 0 -8.854028 -0.520454 2.390170 47 1 0 -9.076975 -1.081545 3.311666 48 1 0 -9.811163 -0.344351 1.873385 49 6 0 -8.141672 0.797819 2.697209 50 1 0 -8.768630 1.456619 3.318729 51 1 0 -7.206889 0.623474 3.254234 52 74 0 7.159840 0.645516 0.013397 53 74 0 -6.969619 -0.049686 -0.617693 54 6 0 -3.786541 -0.049591 -0.168293 55 6 0 -2.531266 -0.041536 -0.087829 56 6 0 -6.619528 -1.862383 -1.668233 57 6 0 -6.589131 1.654392 -1.824651 58 8 0 -6.416252 -2.861433 -2.167104 59 8 0 -6.376410 2.606623 -2.405021 60 6 0 6.926068 2.160742 1.447652 61 6 0 6.863411 2.078982 -1.497960 62 8 0 6.773927 2.969444 2.234669 63 8 0 6.672568 2.839607 -2.322780 64 17 0 -9.244848 -0.100899 -1.542144 65 17 0 9.515018 0.982201 -0.065365 66 6 0 2.617141 0.122472 0.044710 67 6 0 -1.213199 -0.023338 -0.029964 68 6 0 1.358143 0.055165 0.032737 69 6 0 0.043100 0.007146 0.008471 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3690.615574 Sum of electronic and thermal Energies= -3690.562593 Sum of electronic and thermal Enthalpies= -3690.561649 Sum of electronic and thermal Free Energies= -3690.715357 W2C10 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 8.117230 -2.025351 -0.498242 2 15 0 8.252506 1.004514 -1.792323 3 6 0 9.665879 -2.866932 -0.008921 4 1 0 9.621636 -3.108830 1.062963 5 1 0 9.803119 -3.791823 -0.588726 6 1 0 10.518062 -2.192391 -0.168640 7 6 0 6.805845 -3.286973 -0.322312 8 1 0 7.030948 -4.175903 -0.930535 9 1 0 6.730503 -3.582104 0.734527 10 1 0 5.843635 -2.857732 -0.635541 11 6 0 6.800059 1.440043 -2.818547 12 1 0 7.102813 1.663026 -3.852602 13 1 0 6.081888 0.608163 -2.814497 14 1 0 6.306490 2.321755 -2.384750 15 6 0 9.440264 2.373905 -2.010004 16 1 0 9.707597 2.498641 -3.070003 17 1 0 8.990546 3.305439 -1.636096 18 1 0 10.342388 2.159681 -1.419706 19 6 0 5.781642 0.147894 0.303845 20 6 0 4.492590 0.109561 0.199390 21 6 0 8.271976 -1.747464 -2.329027 22 1 0 7.247206 -1.710262 -2.733820 23 1 0 8.767041 -2.616723 -2.790375 24 6 0 9.027349 -0.451804 -2.640737 25 1 0 10.066743 -0.505576 -2.277761 26 1 0 9.072245 -0.267257 -3.725954 27 15 0 -8.197419 -0.770344 1.915697 28 15 0 -8.133495 2.071992 0.245322 29 6 0 -9.370953 -2.105112 2.333756 30 1 0 -8.924501 -3.074928 2.069334 31 1 0 -9.611501 -2.095793 3.407388 32 1 0 -10.288494 -1.970232 1.743832 33 6 0 -6.716908 -1.071684 2.950071 34 1 0 -6.992484 -1.166679 4.011047 35 1 0 -6.228876 -1.998611 2.615628 36 1 0 -6.004195 -0.244434 2.825600 37 6 0 -6.850255 3.318179 -0.132453 38 1 0 -7.070469 4.273556 0.367126 39 1 0 -5.871209 2.943944 0.198650 40 1 0 -6.814473 3.479172 -1.219883 41 6 0 -9.710850 2.823608 -0.295996 42 1 0 -9.846808 3.812549 0.166544 43 1 0 -9.702835 2.928296 -1.390703 44 1 0 -10.546092 2.163298 -0.025643 45 6 0 -5.788662 -0.162799 -0.320505 46 6 0 -8.958540 0.777859 2.597792 47 1 0 -8.967318 0.731902 3.698504 48 1 0 -10.009482 0.780155 2.265439 49 6 0 -8.225871 2.027660 2.100285 50 1 0 -8.713590 2.945729 2.464730 51 1 0 -7.187879 2.046809 2.471297 52 74 0 7.708132 0.258759 0.598031 53 74 0 -7.718678 -0.328292 -0.562876 54 6 0 -4.498999 -0.104615 -0.235643 55 6 0 -3.210030 -0.057352 -0.163874 56 6 0 -7.447257 -2.367668 -0.994872 57 6 0 -7.493843 0.267129 -2.566576 58 8 0 -7.279000 -3.476591 -1.188284 59 8 0 -7.355087 0.627134 -3.637431 60 6 0 7.436644 -0.582258 2.505345 61 6 0 7.451126 2.231307 1.277851 62 8 0 7.273241 -1.073122 3.519248 63 8 0 7.292196 3.309680 1.605404 64 17 0 -10.069027 -0.609490 -0.927075 65 17 0 10.053188 0.457796 1.045301 66 6 0 3.204114 0.077209 0.112894 67 6 0 -1.930675 -0.023076 -0.107849 68 6 0 1.924947 0.051956 0.047856 69 6 0 0.637046 0.028694 -0.007372 70 6 0 -0.642660 0.004810 -0.057224 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3728.675665 Sum of electronic and thermal Energies= -3728.622013 Sum of electronic and thermal Enthalpies= -3728.621069 Sum of electronic and thermal Free Energies= -3728.774488 W2C11 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.250955 -0.092543 1.958311 2 15 0 -8.490328 2.063088 -0.349270 3 6 0 -10.920078 -0.794954 2.195664 4 1 0 -10.870272 -1.890170 2.107195 5 1 0 -11.310784 -0.527655 3.188793 6 1 0 -11.587434 -0.419855 1.407930 7 6 0 -8.248019 -0.707928 3.356791 8 1 0 -8.691965 -0.403959 4.316699 9 1 0 -8.200136 -1.805980 3.317714 10 1 0 -7.226609 -0.309513 3.276910 11 6 0 -6.965071 2.952453 0.122339 12 1 0 -7.153104 4.033360 0.207482 13 1 0 -6.586758 2.565413 1.078655 14 1 0 -6.197272 2.774011 -0.644003 15 6 0 -9.078856 2.847984 -1.889362 16 1 0 -9.238904 3.925794 -1.733112 17 1 0 -8.329907 2.703479 -2.681681 18 1 0 -10.017185 2.364197 -2.193609 19 6 0 -6.435796 -0.387610 -0.138703 20 6 0 -5.104682 -0.307778 -0.085519 21 6 0 -9.424625 1.733985 2.247270 22 1 0 -8.475324 2.082424 2.684881 23 1 0 -10.207120 1.901015 3.004152 24 6 0 -9.736291 2.479266 0.948227 25 1 0 -10.715646 2.180639 0.542483 26 1 0 -9.757065 3.569305 1.106393 27 15 0 8.792986 -1.171199 1.726290 28 15 0 8.667768 -1.389033 -1.548824 29 6 0 10.025920 -0.851658 3.036201 30 1 0 9.655886 -0.051197 3.693562 31 1 0 10.209443 -1.757186 3.633675 32 1 0 10.962597 -0.515111 2.570103 33 6 0 7.292494 -1.748780 2.602391 34 1 0 7.529610 -2.582117 3.280522 35 1 0 6.871765 -0.914593 3.182368 36 1 0 6.538556 -2.069530 1.870018 37 6 0 7.360583 -1.685599 -2.791742 38 1 0 7.514241 -2.648930 -3.300779 39 1 0 6.380179 -1.680722 -2.294890 40 1 0 7.380289 -0.876044 -3.535964 41 6 0 10.243579 -1.474289 -2.475709 42 1 0 10.316313 -2.420702 -3.032012 43 1 0 10.293951 -0.630318 -3.178934 44 1 0 11.086052 -1.382356 -1.776557 45 6 0 6.448586 0.362902 0.013017 46 6 0 9.427680 -2.665319 0.827905 47 1 0 9.378595 -3.545570 1.488535 48 1 0 10.493370 -2.473968 0.621186 49 6 0 8.654600 -2.901542 -0.472465 50 1 0 9.067283 -3.755107 -1.033468 51 1 0 7.597339 -3.133747 -0.263717 52 74 0 -8.294598 -0.494228 -0.421148 53 74 0 8.405565 0.657979 -0.027877 54 6 0 5.176351 0.235591 0.032125 55 6 0 3.868710 0.130325 0.043642 56 6 0 8.138183 2.221679 1.359180 57 6 0 8.166271 2.030461 -1.590920 58 8 0 7.964218 3.051774 2.117952 59 8 0 8.012259 2.761107 -2.451345 60 6 0 -8.289110 -2.465446 0.293025 61 6 0 -7.791035 -0.946490 -2.443819 62 8 0 -8.254521 -3.499086 0.768795 63 8 0 -7.499213 -1.197207 -3.510336 64 17 0 10.767152 0.992209 0.000308 65 17 0 -10.594856 -0.357403 -1.285101 66 6 0 -3.850564 -0.242122 -0.034897 67 6 0 2.609348 0.048485 0.049749 68 6 0 -2.531381 -0.183866 0.002529 69 6 0 -1.277479 -0.131718 0.027102 70 6 0 0.040048 -0.077685 0.042917 71 6 0 1.296541 -0.020673 0.049832 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3766.722237 Sum of electronic and thermal Energies= -3766.667526 Sum of electronic and thermal Enthalpies= -3766.666582 Sum of electronic and thermal Free Energies= -3766.822922 W2C12 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.392787 2.071491 0.273029 2 15 0 9.478556 -0.788450 1.910677 3 6 0 10.959831 2.848632 -0.262327 4 1 0 10.946059 2.969915 -1.355281 5 1 0 11.087704 3.831718 0.214758 6 1 0 11.802623 2.192362 -0.006009 7 6 0 8.095222 3.309037 -0.084866 8 1 0 8.307087 4.260858 0.425018 9 1 0 8.053241 3.482044 -1.170216 10 1 0 7.121528 2.920261 0.245231 11 6 0 8.000087 -1.107539 2.942946 12 1 0 8.275928 -1.211965 4.002971 13 1 0 7.283247 -0.282698 2.826460 14 1 0 7.516333 -2.033152 2.598797 15 6 0 10.659184 -2.120645 2.317344 16 1 0 10.900148 -2.120050 3.390911 17 1 0 10.217746 -3.090242 2.043849 18 1 0 11.575478 -1.975180 1.728005 19 6 0 7.071601 -0.175053 -0.322139 20 6 0 5.780007 -0.123612 -0.235091 21 6 0 9.490777 2.007299 2.127480 22 1 0 8.453587 2.015696 2.501112 23 1 0 9.973669 2.924207 2.501147 24 6 0 10.232050 0.756376 2.609280 25 1 0 11.281906 0.768519 2.273813 26 1 0 10.243838 0.698029 3.709386 27 15 0 -9.478568 0.788697 -1.910626 28 15 0 -9.392725 -2.071472 -0.273368 29 6 0 -10.659056 2.121069 -2.317115 30 1 0 -10.217514 3.090585 -2.043501 31 1 0 -10.900032 2.120635 -3.390679 32 1 0 -11.575360 1.975622 -1.727786 33 6 0 -8.000111 1.107687 -2.942946 34 1 0 -8.275974 1.212105 -4.002967 35 1 0 -7.516309 2.033288 -2.598830 36 1 0 -7.283304 0.282818 -2.826459 37 6 0 -8.095002 -3.308973 0.084117 38 1 0 -8.306890 -4.260738 -0.425863 39 1 0 -7.121397 -2.920078 -0.246103 40 1 0 -8.052810 -3.482131 1.169435 41 6 0 -10.959613 -2.848810 0.262158 42 1 0 -11.087478 -3.831852 -0.215019 43 1 0 -10.945652 -2.970218 1.355096 44 1 0 -11.802500 -2.192580 0.006048 45 6 0 -7.071529 0.175071 0.322277 46 6 0 -10.232294 -0.755977 -2.609310 47 1 0 -10.244252 -0.697482 -3.709406 48 1 0 -11.282095 -0.768077 -2.273670 49 6 0 -9.491044 -2.007022 -2.127796 50 1 0 -9.974082 -2.923842 -2.501492 51 1 0 -8.453923 -2.015465 -2.501618 52 74 0 8.998011 -0.322331 -0.562039 53 74 0 -8.997953 0.322246 0.562004 54 6 0 -5.779921 0.123646 0.235359 55 6 0 -4.492446 0.081823 0.161911 56 6 0 -8.758422 2.358047 1.021043 57 6 0 -8.786231 -0.291981 2.559585 58 8 0 -8.608281 3.467054 1.230068 59 8 0 -8.655222 -0.662167 3.628293 60 6 0 8.786004 0.291567 -2.559693 61 6 0 8.758250 -2.358173 -1.020782 62 8 0 8.654762 0.661502 -3.628459 63 8 0 8.607929 -3.467172 -1.229720 64 17 0 -11.361058 0.572221 0.911476 65 17 0 11.361038 -0.572472 -0.911612 66 6 0 4.492541 -0.081685 -0.161493 67 6 0 -3.211630 0.052177 0.106640 68 6 0 3.211735 -0.051933 -0.106103 69 6 0 -0.643642 0.009142 0.019510 70 6 0 -1.924722 0.028535 0.059956 71 6 0 1.924830 -0.028236 -0.059321 72 6 0 0.643752 -0.008811 -0.018846 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3804.781680 Sum of electronic and thermal Energies= -3804.726195 Sum of electronic and thermal Enthalpies= -3804.725251 Sum of electronic and thermal Free Energies= -3804.883153 W2C13 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.537702 -0.550754 1.881297 2 15 0 -9.798041 2.086708 0.138039 3 6 0 -12.198731 -1.307287 1.949283 4 1 0 -12.136629 -2.350965 1.607738 5 1 0 -12.590337 -1.283069 2.977107 6 1 0 -12.871649 -0.766837 1.269851 7 6 0 -9.527297 -1.460485 3.103083 8 1 0 -9.973703 -1.391338 4.106493 9 1 0 -9.466354 -2.519218 2.811702 10 1 0 -8.510600 -1.042703 3.118865 11 6 0 -8.283311 2.860590 0.806317 12 1 0 -8.483186 3.891375 1.135666 13 1 0 -7.902286 2.269108 1.650377 14 1 0 -7.512389 2.869865 0.022604 15 6 0 -10.395493 3.200315 -1.180378 16 1 0 -10.568567 4.211039 -0.780180 17 1 0 -9.644878 3.251115 -1.982615 18 1 0 -11.327751 2.788535 -1.590781 19 6 0 -7.720959 -0.328437 -0.216395 20 6 0 -6.389465 -0.257876 -0.140160 21 6 0 -10.731229 1.157245 2.585465 22 1 0 -9.785986 1.404032 3.095072 23 1 0 -11.516177 1.136972 3.357788 24 6 0 -11.048902 2.180230 1.493333 25 1 0 -12.024732 1.973930 1.026282 26 1 0 -11.080623 3.203852 1.899328 27 15 0 10.051717 -1.277266 1.656657 28 15 0 9.925267 -1.314119 -1.624696 29 6 0 11.290443 -1.050911 2.980493 30 1 0 10.934840 -0.280129 3.679909 31 1 0 11.458583 -1.990032 3.528592 32 1 0 12.232280 -0.706079 2.531126 33 6 0 8.540622 -1.873071 2.501862 34 1 0 8.761151 -2.748087 3.131351 35 1 0 8.137217 -1.064614 3.128688 36 1 0 7.779941 -2.136126 1.753654 37 6 0 8.610674 -1.520184 -2.878579 38 1 0 8.745446 -2.456850 -3.440047 39 1 0 7.631453 -1.524301 -2.379396 40 1 0 8.643476 -0.671583 -3.577467 41 6 0 11.496417 -1.381813 -2.560834 42 1 0 11.549168 -2.298379 -3.167089 43 1 0 11.561353 -0.502511 -3.218086 44 1 0 12.342413 -1.342964 -1.861034 45 6 0 7.741029 0.390532 0.029115 46 6 0 10.659383 -2.732504 0.679261 47 1 0 10.592831 -3.646090 1.291343 48 1 0 11.728717 -2.549801 0.483853 49 6 0 9.884390 -2.883328 -0.632849 50 1 0 10.282943 -3.712200 -1.239251 51 1 0 8.822873 -3.107963 -0.437778 52 74 0 -9.577356 -0.381571 -0.523089 53 74 0 9.698698 0.651076 0.005938 54 6 0 6.466214 0.275907 0.042408 55 6 0 5.159088 0.181236 0.052595 56 6 0 9.480371 2.141475 1.473384 57 6 0 9.488695 2.116230 -1.477945 58 8 0 9.332842 2.934262 2.277078 59 8 0 9.350595 2.898695 -2.294311 60 6 0 -9.540537 -2.463117 -0.283251 61 6 0 -9.062132 -0.322392 -2.588204 62 8 0 -9.488660 -3.577813 -0.056386 63 8 0 -8.761312 -0.299805 -3.681619 64 17 0 12.073251 0.925128 0.033975 65 17 0 -11.883614 -0.074230 -1.331361 66 6 0 -5.136951 -0.203560 -0.072317 67 6 0 3.898305 0.108205 0.060040 68 6 0 -3.815896 -0.156877 -0.020371 69 6 0 2.586025 0.047715 0.064067 70 6 0 -2.563856 -0.117404 0.015373 71 6 0 -1.243129 -0.079244 0.040749 72 6 0 0.011108 -0.042399 0.055519 73 6 0 1.328742 -0.000102 0.062856 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3842.827968 Sum of electronic and thermal Energies= -3842.771361 Sum of electronic and thermal Enthalpies= -3842.770417 Sum of electronic and thermal Free Energies= -3842.932625 W2C14 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 10.665165 2.079841 0.220821 2 15 0 10.745874 -0.733045 1.936966 3 6 0 12.230237 2.851281 -0.328498 4 1 0 12.218732 2.945383 -1.424176 5 1 0 12.352771 3.846356 0.124502 6 1 0 13.074811 2.204592 -0.054414 7 6 0 9.363600 3.301946 -0.174746 8 1 0 9.569464 4.268552 0.309123 9 1 0 9.324238 3.444294 -1.264637 10 1 0 8.390567 2.917834 0.162658 11 6 0 9.261333 -1.023246 2.969408 12 1 0 9.530106 -1.096986 4.033831 13 1 0 8.544654 -0.202811 2.824283 14 1 0 8.780169 -1.958547 2.648618 15 6 0 11.924142 -2.052305 2.390565 16 1 0 12.159179 -2.019934 3.464949 17 1 0 11.484157 -3.029585 2.143314 18 1 0 12.843398 -1.924008 1.801865 19 6 0 8.357702 -0.188159 -0.328307 20 6 0 7.064165 -0.135183 -0.245764 21 6 0 10.755379 2.067295 2.077211 22 1 0 9.716405 2.084799 2.445553 23 1 0 11.235637 2.994680 2.427715 24 6 0 11.494972 0.830780 2.597273 25 1 0 12.546416 0.834160 2.266644 26 1 0 11.500954 0.802837 3.698625 27 15 0 -10.745704 0.730928 -1.937781 28 15 0 -10.665019 -2.080139 -0.218634 29 6 0 -11.923904 2.049740 -2.392857 30 1 0 -11.483899 3.027269 -2.146627 31 1 0 -12.158883 2.016230 -3.467219 32 1 0 -12.843195 1.922100 -1.804071 33 6 0 -9.261094 1.020004 -2.970444 34 1 0 -9.529797 1.092597 -4.034963 35 1 0 -8.779954 1.955651 -2.650631 36 1 0 -8.544423 0.199727 -2.824390 37 6 0 -9.363334 -3.301708 0.178204 38 1 0 -9.569133 -4.268855 -0.304609 39 1 0 -8.390347 -2.917878 -0.159653 40 1 0 -9.323917 -3.442870 1.268248 41 6 0 -12.230006 -2.851158 0.331508 42 1 0 -12.352435 -3.846727 -0.120432 43 1 0 -12.218485 -2.944090 1.427286 44 1 0 -13.074646 -2.204848 0.056737 45 6 0 -8.357707 0.188590 0.328267 46 6 0 -11.494800 -0.833586 -2.596452 47 1 0 -11.500730 -0.806812 -3.697834 48 1 0 -12.546257 -0.836599 -2.265863 49 6 0 -10.755229 -2.069550 -2.075051 50 1 0 -11.235492 -2.997304 -2.424570 51 1 0 -9.716253 -2.087459 -2.443364 52 74 0 10.281490 -0.336402 -0.550062 53 74 0 -10.281511 0.336945 0.549693 54 6 0 -7.064161 0.135565 0.245839 55 6 0 -5.778005 0.092358 0.176112 56 6 0 -10.063039 2.385278 0.952981 57 6 0 -10.094464 -0.216763 2.565555 58 8 0 -9.924627 3.501371 1.131897 59 8 0 -9.976967 -0.554412 3.646878 60 6 0 10.094137 0.219500 -2.565287 61 6 0 10.062689 -2.384274 -0.955519 62 8 0 9.976434 0.558362 -3.646208 63 8 0 9.924071 -3.500151 -1.135620 64 17 0 -12.656748 0.583102 0.860311 65 17 0 12.656616 -0.582453 -0.861351 66 6 0 5.778011 -0.092016 -0.175921 67 6 0 -4.495750 0.062270 0.124341 68 6 0 4.495759 -0.061984 -0.124084 69 6 0 -3.209927 0.039030 0.081524 70 6 0 3.209937 -0.038793 -0.081205 71 6 0 1.927678 -0.021140 -0.045808 72 6 0 -1.927667 0.021334 0.046176 73 6 0 0.641062 -0.006634 -0.014684 74 6 0 -0.641052 0.006844 0.015051 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3880.887010 Sum of electronic and thermal Energies= -3880.829645 Sum of electronic and thermal Enthalpies= -3880.828700 Sum of electronic and thermal Free Energies= -3880.991824 W2C15 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 11.811883 -0.587278 -1.872051 2 15 0 11.065804 2.085698 -0.187205 3 6 0 13.478705 -1.331550 -1.938392 4 1 0 13.427775 -2.367759 -1.573066 5 1 0 13.861751 -1.327131 -2.969706 6 1 0 14.152505 -0.770885 -1.276445 7 6 0 10.799368 -1.533976 -3.063949 8 1 0 11.236257 -1.484939 -4.072705 9 1 0 10.749950 -2.585929 -2.746907 10 1 0 9.778901 -1.125475 -3.080330 11 6 0 9.540356 2.833652 -0.860808 12 1 0 9.730038 3.857746 -1.216006 13 1 0 9.156741 2.219638 -1.687413 14 1 0 8.775631 2.855767 -0.071300 15 6 0 11.667026 3.236420 1.097394 16 1 0 11.830195 4.237958 0.670850 17 1 0 10.922854 3.302222 1.904522 18 1 0 12.605229 2.840669 1.510021 19 6 0 9.011880 -0.329355 0.235805 20 6 0 7.679716 -0.264360 0.158208 21 6 0 11.985348 1.104526 -2.619821 22 1 0 11.033487 1.331397 -3.126407 23 1 0 12.763411 1.071997 -3.398659 24 6 0 12.304136 2.156303 -1.555711 25 1 0 13.285332 1.968559 -1.092060 26 1 0 12.324453 3.169991 -1.986602 27 15 0 -11.331219 -1.259570 -1.666670 28 15 0 -11.196224 -1.335390 1.613132 29 6 0 -12.570484 -1.021600 -2.988037 30 1 0 -12.216048 -0.242900 -3.679234 31 1 0 -12.737543 -1.955092 -3.545990 32 1 0 -13.512460 -0.682668 -2.534479 33 6 0 -9.819044 -1.843294 -2.518585 34 1 0 -10.037598 -2.710997 -3.158806 35 1 0 -9.416469 -1.026480 -3.135009 36 1 0 -9.058317 -2.113930 -1.773117 37 6 0 -9.873282 -1.555528 2.856146 38 1 0 -10.002582 -2.499466 3.406628 39 1 0 -8.897346 -1.551249 2.350550 40 1 0 -9.902824 -0.715801 3.565813 41 6 0 -12.760717 -1.420283 2.559071 42 1 0 -12.808156 -2.345866 3.151906 43 1 0 -12.822443 -0.550945 3.229778 44 1 0 -13.611316 -1.371738 1.865507 45 6 0 -9.026112 0.402831 -0.023554 46 6 0 -11.936262 -2.726897 -0.705808 47 1 0 -11.871149 -3.633065 -1.328996 48 1 0 -13.005001 -2.546175 -0.505413 49 6 0 -11.157929 -2.893080 0.602445 50 1 0 -11.554583 -3.729320 1.199902 51 1 0 -10.096902 -3.115059 0.401767 52 74 0 10.869688 -0.367549 0.533949 53 74 0 -10.981297 0.649825 0.005577 54 6 0 -7.749715 0.291163 -0.039156 55 6 0 -6.443882 0.198141 -0.052218 56 6 0 -10.787261 2.158752 -1.443240 57 6 0 -10.784192 2.099113 1.506155 58 8 0 -10.653308 2.963007 -2.238313 59 8 0 -10.653788 2.873583 2.331606 60 6 0 10.833205 -2.453715 0.347566 61 6 0 10.362823 -0.252306 2.595252 62 8 0 10.780007 -3.573887 0.148180 63 8 0 10.064009 -0.199071 3.688620 64 17 0 -13.363411 0.901526 -0.009462 65 17 0 13.181993 -0.023234 1.312763 66 6 0 6.427976 -0.214848 0.088124 67 6 0 -5.182034 0.126189 -0.062741 68 6 0 5.105615 -0.173059 0.032236 69 6 0 -3.870828 0.066917 -0.071025 70 6 0 3.855011 -0.139049 -0.007652 71 6 0 2.532059 -0.107980 -0.038030 72 6 0 -2.612799 0.021001 -0.075275 73 6 0 -1.295732 -0.018019 -0.075297 74 6 0 1.279880 -0.080103 -0.057453 75 6 0 -0.041098 -0.049897 -0.069722 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3918.933065 Sum of electronic and thermal Energies= -3918.874564 Sum of electronic and thermal Enthalpies= -3918.873620 Sum of electronic and thermal Free Energies= -3919.041046 W2C16 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -11.959775 2.088686 -0.020224 2 15 0 -12.047214 -0.550219 -1.991303 3 6 0 -13.506432 2.807582 0.641292 4 1 0 -13.464454 2.800189 1.740252 5 1 0 -13.638568 3.840213 0.285481 6 1 0 -14.359683 2.188750 0.332062 7 6 0 -10.644649 3.269782 0.449363 8 1 0 -10.861969 4.277293 0.063967 9 1 0 -10.573282 3.309441 1.546166 10 1 0 -9.682734 2.918767 0.049766 11 6 0 -10.573243 -0.704562 -3.067364 12 1 0 -10.855819 -0.676950 -4.130427 13 1 0 -9.870849 0.112081 -2.849303 14 1 0 -10.068885 -1.656732 -2.847890 15 6 0 -13.206612 -1.841980 -2.558489 16 1 0 -13.460119 -1.708002 -3.620733 17 1 0 -12.743817 -2.829582 -2.416124 18 1 0 -14.117978 -1.791488 -1.946157 19 6 0 -9.638691 -0.214302 0.301095 20 6 0 -8.343933 -0.149628 0.218908 21 6 0 -12.102612 2.250056 -1.866840 22 1 0 -11.075090 2.321481 -2.259827 23 1 0 -12.606884 3.197597 -2.114573 24 6 0 -12.837175 1.055134 -2.482856 25 1 0 -13.878817 1.007895 -2.125701 26 1 0 -12.872204 1.130916 -3.581422 27 15 0 12.020437 0.767174 1.930867 28 15 0 11.929546 -2.079324 0.273264 29 6 0 13.201695 2.089296 2.368513 30 1 0 12.768114 3.063653 2.099373 31 1 0 13.429155 2.076407 3.444933 32 1 0 14.124166 1.945226 1.788569 33 6 0 10.530750 1.083247 2.948419 34 1 0 10.792532 1.176250 4.013083 35 1 0 10.055489 2.014005 2.606332 36 1 0 9.811523 0.263249 2.813825 37 6 0 10.616531 -3.296673 -0.099459 38 1 0 10.810978 -4.254822 0.405513 39 1 0 9.646754 -2.895117 0.226808 40 1 0 10.578209 -3.461667 -1.186172 41 6 0 13.487745 -2.880404 -0.252943 42 1 0 13.599324 -3.865343 0.224387 43 1 0 13.477722 -3.000989 -1.346050 44 1 0 14.337899 -2.235258 0.007132 45 6 0 9.648693 0.194717 -0.343781 46 6 0 12.758508 -0.786616 2.626742 47 1 0 12.761191 -0.735965 3.727306 48 1 0 13.810705 -0.802366 2.299011 49 6 0 12.013812 -2.029491 2.129535 50 1 0 12.487479 -2.952170 2.500786 51 1 0 10.973489 -2.033400 2.494410 52 74 0 -11.556721 -0.386787 0.515657 53 74 0 11.571459 0.322985 -0.550169 54 6 0 8.352891 0.149100 -0.267610 55 6 0 7.067634 0.111645 -0.203349 56 6 0 11.383652 2.362814 -1.001699 57 6 0 11.407527 -0.271676 -2.554658 58 8 0 11.262101 3.476465 -1.207791 59 8 0 11.302823 -0.631317 -3.630507 60 6 0 -11.372074 -0.023277 2.572950 61 6 0 -11.341577 -2.462156 0.729840 62 8 0 -11.257491 0.212061 3.681676 63 8 0 -11.205884 -3.590483 0.807109 64 17 0 13.958748 0.537144 -0.835600 65 17 0 -13.938472 -0.660964 0.806551 66 6 0 -7.059596 -0.096050 0.149660 67 6 0 5.783825 0.085945 -0.156878 68 6 0 -5.776197 -0.058097 0.098762 69 6 0 4.498913 0.066319 -0.119450 70 6 0 -4.491631 -0.028877 0.057622 71 6 0 -3.208323 -0.007650 0.025497 72 6 0 3.215476 0.051933 -0.090200 73 6 0 1.929577 0.040668 -0.066050 74 6 0 0.646588 0.030593 -0.044394 75 6 0 -1.922532 0.008046 -0.000610 76 6 0 -0.639567 0.020256 -0.023233 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3956.991636 Sum of electronic and thermal Energies= -3956.932437 Sum of electronic and thermal Enthalpies= -3956.931493 Sum of electronic and thermal Free Energies= -3957.099252 W2C17 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 12.531046 -0.493847 -2.029961 2 15 0 12.622875 2.081066 0.004542 3 6 0 14.109390 -1.184412 -2.647810 4 1 0 14.177858 -2.241930 -2.353950 5 1 0 14.168705 -1.102533 -3.743345 6 1 0 14.949193 -0.650317 -2.182651 7 6 0 11.226324 -1.367740 -2.966579 8 1 0 11.365895 -1.239259 -4.050447 9 1 0 11.263456 -2.439142 -2.720956 10 1 0 10.243536 -0.975380 -2.669503 11 6 0 11.102036 3.101006 0.032514 12 1 0 11.314538 4.135399 -0.276463 13 1 0 10.350921 2.659987 -0.637581 14 1 0 10.689419 3.101697 1.051832 15 6 0 13.843719 3.008300 0.999046 16 1 0 14.006792 4.015435 0.587093 17 1 0 13.477149 3.092946 2.032613 18 1 0 14.790138 2.449707 1.009604 19 6 0 10.336078 -0.251947 0.325167 20 6 0 9.059624 -0.177744 0.239440 21 6 0 12.483539 1.249818 -2.667012 22 1 0 11.420349 1.533772 -2.732464 23 1 0 12.888828 1.279282 -3.690977 24 6 0 13.244567 2.201839 -1.739828 25 1 0 14.315486 1.942966 -1.705746 26 1 0 13.173187 3.244028 -2.089789 27 15 0 -12.829805 -1.743803 1.081356 28 15 0 -12.835606 1.511224 1.401460 29 6 0 -13.890833 -3.086363 0.445005 30 1 0 -13.311085 -3.710674 -0.250505 31 1 0 -14.262981 -3.712509 1.269767 32 1 0 -14.732105 -2.637235 -0.101562 33 6 0 -11.439751 -2.557732 1.947786 34 1 0 -11.806077 -3.260882 2.710849 35 1 0 -10.831996 -3.102342 1.210638 36 1 0 -10.800356 -1.797621 2.418479 37 6 0 -11.606193 2.725813 1.994728 38 1 0 -11.954122 3.221229 2.913678 39 1 0 -10.652715 2.212854 2.184897 40 1 0 -11.444510 3.485136 1.215615 41 6 0 -14.384285 2.449643 1.153150 42 1 0 -14.674454 2.967691 2.079439 43 1 0 -14.232243 3.188288 0.352595 44 1 0 -15.179084 1.764015 0.829684 45 6 0 -10.284945 0.061120 -0.339140 46 6 0 -13.824215 -0.909851 2.399915 47 1 0 -13.965058 -1.599737 3.247192 48 1 0 -14.817715 -0.716521 1.964289 49 6 0 -13.156723 0.392850 2.845828 50 1 0 -13.774722 0.927483 3.584479 51 1 0 -12.183486 0.194873 3.323691 52 74 0 12.290322 -0.406687 0.520160 53 74 0 -12.149740 0.061398 -0.611526 54 6 0 -8.949681 0.057494 -0.275025 55 6 0 -7.697565 0.056470 -0.213701 56 6 0 -11.769838 -1.510612 -1.977360 57 6 0 -11.837807 1.897581 -1.602026 58 8 0 -11.538546 -2.392702 -2.655357 59 8 0 -11.646862 2.919716 -2.062788 60 6 0 12.120131 -2.474104 0.768082 61 6 0 12.065900 -0.158255 2.597505 62 8 0 12.004706 -3.602306 0.884895 63 8 0 11.916305 -0.008170 3.716277 64 17 0 -14.479966 0.022108 -1.396561 65 17 0 14.673748 -0.509448 0.765155 66 6 0 7.753767 -0.117375 0.166793 67 6 0 -6.372724 0.055951 -0.163879 68 6 0 6.492095 -0.070486 0.111924 69 6 0 -5.123320 0.055917 -0.128104 70 6 0 5.180419 -0.032692 0.067233 71 6 0 3.922841 -0.004791 0.033473 72 6 0 -3.797359 0.055186 -0.098027 73 6 0 -2.547580 0.053437 -0.075648 74 6 0 2.604903 0.016857 0.005674 75 6 0 1.350979 0.031783 -0.016199 76 6 0 -1.222600 0.049277 -0.054917 77 6 0 0.028676 0.042697 -0.036454 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -3995.037236 Sum of electronic and thermal Energies= -3994.976724 Sum of electronic and thermal Enthalpies= -3994.975780 Sum of electronic and thermal Free Energies= -3995.148578 W2C18 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -13.183351 2.088938 0.268018 2 15 0 -13.329431 -0.249624 -2.047738 3 6 0 -14.715099 2.753416 1.015608 4 1 0 -14.680685 2.595189 2.103417 5 1 0 -14.817943 3.828030 0.803432 6 1 0 -15.581891 2.204971 0.622600 7 6 0 -11.841310 3.159006 0.900193 8 1 0 -12.029086 4.215463 0.656292 9 1 0 -11.776799 3.045427 1.992243 10 1 0 -10.886053 2.840051 0.459799 11 6 0 -11.856271 -0.299210 -3.135047 12 1 0 -12.134079 -0.122382 -4.184942 13 1 0 -11.132811 0.461560 -2.810072 14 1 0 -11.378408 -1.285405 -3.044431 15 6 0 -14.523476 -1.416059 -2.788534 16 1 0 -14.767046 -1.130585 -3.822823 17 1 0 -14.090776 -2.427261 -2.781810 18 1 0 -15.436119 -1.422385 -2.176095 19 6 0 -10.928469 -0.287370 0.271995 20 6 0 -9.631492 -0.227071 0.198889 21 6 0 -13.306900 2.507494 -1.539478 22 1 0 -12.274423 2.601995 -1.914310 23 1 0 -13.782044 3.494430 -1.656584 24 6 0 -14.069571 1.430536 -2.317581 25 1 0 -15.115020 1.365050 -1.974924 26 1 0 -14.093205 1.657652 -3.395405 27 15 0 13.290784 0.785727 1.931673 28 15 0 13.213035 -2.068988 0.289297 29 6 0 14.464899 2.114926 2.367593 30 1 0 14.027449 3.086134 2.093379 31 1 0 14.690006 2.107454 3.444557 32 1 0 15.389095 1.972538 1.789999 33 6 0 11.797458 1.099329 2.944921 34 1 0 12.055863 1.198074 4.009901 35 1 0 11.318713 2.026287 2.597414 36 1 0 11.082239 0.275612 2.811658 37 6 0 11.902031 -3.290831 -0.076648 38 1 0 12.097454 -4.245863 0.433838 39 1 0 10.931603 -2.888508 0.246723 40 1 0 11.864233 -3.461852 -1.162440 41 6 0 14.772333 -2.872301 -0.230428 42 1 0 14.885689 -3.853380 0.254369 43 1 0 14.762285 -3.001127 -1.322605 44 1 0 15.621209 -2.223349 0.024249 45 6 0 10.930831 0.194490 -0.348567 46 6 0 14.034632 -0.761115 2.637129 47 1 0 14.036123 -0.704662 3.737420 48 1 0 15.086983 -0.774002 2.309866 49 6 0 13.295680 -2.009683 2.145584 50 1 0 13.772703 -2.928508 2.522063 51 1 0 12.254991 -2.015841 2.509389 52 74 0 -12.847078 -0.445479 0.457980 53 74 0 12.850284 0.327420 -0.547643 54 6 0 9.633702 0.141812 -0.273385 55 6 0 8.349965 0.096762 -0.209780 56 6 0 12.666815 2.363472 -1.011746 57 6 0 12.703895 -0.276578 -2.549039 58 8 0 12.547822 3.476280 -1.225262 59 8 0 12.609232 -0.641366 -3.624399 60 6 0 -12.670367 -0.375401 2.545271 61 6 0 -12.691552 -2.534619 0.384693 62 8 0 -12.559337 -0.299078 3.676758 63 8 0 -12.588364 -3.666554 0.306062 64 17 0 15.244686 0.542228 -0.816823 65 17 0 -15.242534 -0.687946 0.699983 66 6 0 -8.347942 -0.175688 0.137137 67 6 0 7.065047 0.063346 -0.164074 68 6 0 -7.063085 -0.138589 0.091694 69 6 0 5.781362 0.036268 -0.127673 70 6 0 -5.779488 -0.109033 0.055033 71 6 0 -4.495100 -0.086451 0.026698 72 6 0 4.496955 0.015058 -0.099995 73 6 0 3.211969 -0.002016 -0.078362 74 6 0 -3.210149 -0.068703 0.004318 75 6 0 -0.640845 -0.041275 -0.029869 76 6 0 -1.926405 -0.054127 -0.013942 77 6 0 1.928222 -0.016241 -0.060683 78 6 0 0.642652 -0.028940 -0.045069 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4033.095823 Sum of electronic and thermal Energies= -4033.034745 Sum of electronic and thermal Enthalpies= -4033.033801 Sum of electronic and thermal Free Energies= -4033.206559 W2C19 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 13.810211 0.503409 2.027390 2 15 0 13.905955 -2.077959 0.002063 3 6 0 15.384561 1.199725 2.648998 4 1 0 15.450186 2.257148 2.354106 5 1 0 15.441528 1.119254 3.744758 6 1 0 16.227202 0.668197 2.186084 7 6 0 12.500869 1.375832 2.959343 8 1 0 12.638299 1.250877 4.043904 9 1 0 12.535168 2.446642 2.710724 10 1 0 11.519929 0.979782 2.661045 11 6 0 12.385159 -3.098198 -0.022498 12 1 0 12.597269 -4.131417 0.290666 13 1 0 11.633733 -2.654272 0.645326 14 1 0 11.973044 -3.102653 -1.042008 15 6 0 15.126954 -3.008935 -0.988834 16 1 0 15.290416 -4.014475 -0.573149 17 1 0 14.760355 -3.097398 -2.022067 18 1 0 16.073020 -2.449772 -1.001398 19 6 0 11.621122 0.255559 -0.332310 20 6 0 10.343784 0.181271 -0.245306 21 6 0 13.765441 -1.238387 2.670659 22 1 0 12.702647 -1.523647 2.736986 23 1 0 14.170674 -1.263868 3.694754 24 6 0 14.527651 -2.192724 1.746832 25 1 0 15.598195 -1.932505 1.711720 26 1 0 14.457399 -3.233876 2.100122 27 15 0 -14.128681 1.765413 -1.058179 28 15 0 -14.091284 -1.484369 -1.442325 29 6 0 -15.217722 3.080818 -0.412574 30 1 0 -14.656394 3.698961 0.303281 31 1 0 -15.587689 3.717812 -1.229933 32 1 0 -16.059775 2.609624 0.113849 33 6 0 -12.738902 2.616123 -1.889832 34 1 0 -13.104344 3.328879 -2.644350 35 1 0 -12.148689 3.154422 -1.134014 36 1 0 -12.082677 1.873969 -2.366099 37 6 0 -12.847145 -2.679211 -2.045176 38 1 0 -13.180597 -3.159827 -2.977256 39 1 0 -11.895161 -2.156211 -2.214411 40 1 0 -12.688817 -3.451294 -1.277993 41 6 0 -15.636795 -2.438341 -1.233662 42 1 0 -15.910701 -2.940979 -2.173308 43 1 0 -15.490231 -3.190337 -0.444638 44 1 0 -16.440822 -1.764363 -0.908554 45 6 0 -11.574319 -0.061339 0.346770 46 6 0 -15.092080 0.945673 -2.409365 47 1 0 -15.227602 1.649944 -3.245615 48 1 0 -16.090327 0.732726 -1.994116 49 6 0 -14.402988 -0.340961 -2.869680 50 1 0 -15.002809 -0.867122 -3.629141 51 1 0 -13.424444 -0.122436 -3.327456 52 74 0 13.573181 0.407380 -0.522623 53 74 0 -13.443677 -0.067009 0.603694 54 6 0 -10.240037 -0.061865 0.287358 55 6 0 -8.987326 -0.063339 0.229207 56 6 0 -13.072735 1.482761 1.988814 57 6 0 -13.120962 -1.895132 1.600223 58 8 0 -12.844739 2.358781 2.676964 59 8 0 -12.922401 -2.913181 2.067721 60 6 0 13.407853 2.474496 -0.779689 61 6 0 13.365458 0.152825 -2.598665 62 8 0 13.295371 3.602479 -0.902071 63 8 0 13.225164 -0.000788 -3.718465 64 17 0 -15.776227 -0.067875 1.374325 65 17 0 15.961924 0.508675 -0.752234 66 6 0 9.039072 0.119639 -0.171033 67 6 0 -7.662730 -0.065338 0.181720 68 6 0 7.776800 0.071050 -0.114077 69 6 0 -6.413440 -0.067694 0.147966 70 6 0 6.466076 0.031130 -0.067456 71 6 0 5.208044 0.000919 -0.032214 72 6 0 -5.086907 -0.069668 0.119830 73 6 0 -3.837989 -0.070789 0.099631 74 6 0 3.890760 -0.023143 -0.003515 75 6 0 1.314572 -0.053684 0.036917 76 6 0 2.636555 -0.040474 0.018274 77 6 0 -2.511418 -0.070180 0.081800 78 6 0 -1.261844 -0.067669 0.067116 79 6 0 0.063224 -0.062182 0.052080 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4071.141351 Sum of electronic and thermal Energies= -4071.078963 Sum of electronic and thermal Enthalpies= -4071.078019 Sum of electronic and thermal Free Energies= -4071.255438 W2C20 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -14.507111 2.092576 -0.067700 2 15 0 -14.594114 -0.578415 -1.992393 3 6 0 -16.053274 2.840389 0.562474 4 1 0 -16.021277 2.856171 1.661696 5 1 0 -16.173270 3.866132 0.183211 6 1 0 -16.908535 2.221351 0.259368 7 6 0 -13.186263 3.271159 0.393382 8 1 0 -13.390025 4.273543 -0.012305 9 1 0 -13.125318 3.329676 1.489957 10 1 0 -12.223726 2.903685 0.010430 11 6 0 -13.110659 -0.764734 -3.050766 12 1 0 -13.381175 -0.754971 -4.117293 13 1 0 -12.403797 0.049977 -2.839943 14 1 0 -12.616311 -1.716358 -2.807453 15 6 0 -15.759075 -1.868754 -2.552214 16 1 0 -16.001067 -1.749633 -3.618903 17 1 0 -15.306273 -2.857813 -2.389317 18 1 0 -16.675393 -1.800370 -1.949103 19 6 0 -12.215050 -0.221935 0.319966 20 6 0 -10.916781 -0.162460 0.243014 21 6 0 -14.627870 2.223890 -1.918750 22 1 0 -13.595084 2.279704 -2.300349 23 1 0 -15.121115 3.171127 -2.188892 24 6 0 -15.364672 1.024285 -2.522880 25 1 0 -16.410672 0.991457 -2.177122 26 1 0 -15.385730 1.080804 -3.622973 27 15 0 14.593782 0.578663 1.992549 28 15 0 14.506688 -2.092792 0.068484 29 6 0 15.758913 1.868881 2.552290 30 1 0 15.306355 2.857997 2.389066 31 1 0 16.000676 1.749966 3.619054 32 1 0 16.675329 1.800155 1.949366 33 6 0 13.110115 0.765588 3.050518 34 1 0 13.380372 0.756090 4.117114 35 1 0 12.616004 1.717232 2.806802 36 1 0 12.403153 -0.049054 2.839765 37 6 0 13.185763 -3.271258 -0.392667 38 1 0 13.389234 -4.273573 0.013337 39 1 0 12.223184 -2.903513 -0.010079 40 1 0 13.125114 -3.330048 -1.489244 41 6 0 16.052896 -2.841027 -0.561084 42 1 0 16.172608 -3.866698 -0.181540 43 1 0 16.021206 -2.857067 -1.660312 44 1 0 16.908181 -2.222064 -0.257889 45 6 0 12.215166 0.221967 -0.320235 46 6 0 15.363852 -1.024079 2.523614 47 1 0 15.384634 -1.080336 3.623725 48 1 0 16.409944 -0.991560 2.178102 49 6 0 14.626941 -2.223678 1.919596 50 1 0 15.119916 -3.170952 2.190102 51 1 0 13.594048 -2.279172 2.300951 52 74 0 -14.129713 -0.375416 0.515330 53 74 0 14.129895 0.375126 -0.515229 54 6 0 10.916876 0.162679 -0.243515 55 6 0 9.634653 0.113185 -0.178639 56 6 0 13.949514 2.446460 -0.770492 57 6 0 13.979267 -0.020768 -2.566391 58 8 0 13.832679 3.575608 -0.871038 59 8 0 13.883006 -0.273440 -3.673617 60 6 0 -13.978717 0.020024 2.566554 61 6 0 -13.948974 -2.446784 0.770045 62 8 0 -13.882253 0.272447 3.673819 63 8 0 -13.831977 -3.575941 0.870294 64 17 0 16.529414 0.614233 -0.768041 65 17 0 -16.529146 -0.615019 0.768563 66 6 0 -9.634578 -0.112737 0.177931 67 6 0 8.348557 0.078362 -0.131624 68 6 0 -8.348493 -0.077707 0.130761 69 6 0 7.066000 0.051843 -0.094307 70 6 0 -7.065943 -0.051005 0.093324 71 6 0 -5.780441 -0.032297 0.065380 72 6 0 5.780494 0.033251 -0.066455 73 6 0 4.496359 0.020487 -0.045471 74 6 0 -4.496308 -0.019439 0.044329 75 6 0 -1.926706 -0.005094 0.015333 76 6 0 -3.211681 -0.010839 0.028192 77 6 0 3.211731 0.011927 -0.029373 78 6 0 -0.642604 -0.001080 0.004445 79 6 0 1.926756 0.006232 -0.016533 80 6 0 0.642653 0.002242 -0.005651 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4109.199563 Sum of electronic and thermal Energies= -4109.136598 Sum of electronic and thermal Enthalpies= -4109.135654 Sum of electronic and thermal Free Energies= -4109.314516