ATOMS O 6.011078 6.483261 -2.218994 Mo 3.961960 6.574036 -1.546463 O 4.250839 7.569687 -0.193298 Mo 6.779709 4.709702 -1.607925 O 6.147629 2.828644 -1.096985 Mo 4.171860 2.898117 -0.239502 O 4.572708 3.176559 1.402588 Mo 9.614685 4.295761 -3.360900 O 10.741776 5.109741 -2.379318 Mo 7.543396 1.418533 -1.546432 O 6.353653 0.093536 -1.282639 Mo 4.829605 -0.803482 -0.182785 Mo 3.696198 -3.210800 -0.182755 O 4.121063 -3.755737 1.379669 O 7.967773 5.535065 -3.065735 Mo 7.381165 7.510971 -3.360870 O 8.537338 8.283096 -2.379303 O 8.173477 3.370483 -2.218979 O 7.519287 5.223526 -0.169464 O 4.796295 4.773880 -1.096985 O 9.911789 5.034744 -5.062332 O 10.321106 2.586624 -3.506607 O 8.177400 7.531479 -5.062332 O 6.026031 8.769394 -3.506592 O 8.610000 0.741928 -3.024216 O 8.577255 1.341782 -0.193268 O 2.432404 3.422272 -0.411652 Mo 0.932556 4.806381 -0.182770 O -0.274551 3.278732 -0.000015 Mo -1.718948 4.584335 -0.182770 O -3.257813 5.455643 -1.282593 Mo -5.000229 5.823456 -1.546417 O -5.450668 6.757202 -0.193283 O 4.056046 1.085098 -0.411667 O 2.305054 5.921509 -1.282608 O 3.700165 7.809662 -3.024231 O 2.976791 -1.401611 0.000000 O 5.301453 -2.496140 -1.048676 O 5.520355 -0.783798 1.379654 O 1.192062 5.446777 1.379639 O -0.488968 5.839264 -1.048706 O -2.081406 5.172623 1.379654 O -2.967758 2.970078 -0.411575 Mo -4.595764 2.163834 -0.239487 O -5.037338 2.371796 1.402603 Mo -7.468582 3.516479 -1.607880 O -8.620224 1.964111 -2.218933 Mo -10.195297 2.636749 -3.360886 O -11.442017 3.251984 -2.379272 Mo -7.674286 0.144165 -1.546387 O -8.613464 -0.700394 -3.024155 O -7.005692 5.393143 -2.218964 Mo -8.527603 6.178711 -3.360870 O -9.796066 6.747772 -2.379257 O -5.523483 3.909637 -1.096985 O -6.532455 1.766739 -1.096985 O -8.283371 3.900131 -0.169449 O -8.777435 4.132736 -3.065735 O -4.179993 0.395386 -0.411591 Mo -4.628693 -1.595612 -0.182785 Mo -3.110626 -3.780838 -0.182739 O -3.438950 -4.388870 1.379684 O -4.947540 7.085464 -3.024200 O -6.280746 -0.964539 -1.282547 O -8.680939 -0.103470 -0.193222 O -2.702194 -1.877197 0.000046 O -4.812469 -3.343170 -1.048630 O -5.313126 -1.691040 1.379684 O -10.611160 3.316086 -5.062286 O -10.607559 0.834000 -3.506531 O -9.316116 6.066452 -5.062332 O -7.400696 7.644958 -3.506531 O 3.975647 -4.956985 -1.282562 Mo 3.712296 -6.718231 -1.546402 O 4.430100 -7.466232 -0.193283 Mo 0.688904 -8.226273 -1.607895 O -1.167800 -8.763687 -2.218918 Mo -1.087158 -10.474487 -3.360870 O -0.945770 -11.857620 -2.379181 Mo 2.814133 -10.147812 -3.360825 O 2.904694 -11.535095 -2.379257 Mo 0.423904 -5.061981 -0.239471 O -1.088272 -4.055206 -0.411575 Mo -2.543243 -7.242081 -1.546387 O -3.126617 -8.099060 -0.193268 O 0.809631 -9.667862 -3.065674 O 2.609146 -8.447403 -2.218918 O 1.736176 -6.540665 -1.096939 O 0.764069 -9.123672 -0.169403 O 4.913345 -7.109283 -3.024155 O 4.581512 -9.603455 -3.506531 O 2.433746 -10.847549 -5.062286 O 1.747589 -3.817657 -0.411621 O 0.464645 -5.548325 1.402618 O -0.624115 -6.738312 -1.096939 O -3.662445 -7.827500 -3.024185 O -3.095810 -5.549210 -1.282516 O -2.920425 -10.231720 -3.506500 O -0.595673 -11.101288 -5.062286 H -8.732315 5.784760 -5.804581 H -6.379013 7.513290 -3.453262 H -4.486710 6.739288 -3.823090 H -10.022064 3.045502 -5.804550 H -9.855209 0.130402 -3.453232 H -8.053070 -0.835129 -3.823105 H 7.648500 7.156570 -5.804565 H 5.040573 8.469620 -3.453278 H 3.303375 7.391678 -3.823135 H 9.375900 4.669983 -5.804611 H 9.696259 1.767715 -3.453278 H 8.079819 0.515945 -3.823105 H 2.373520 -10.202148 -5.804550 H 4.814682 -8.600037 -3.453247 H 4.749741 -6.556625 -3.823105 H -0.643616 -10.454819 -5.804565 H -3.317245 -9.281052 -3.453186 H -3.593063 -7.255356 -3.823090 C -0.013200 0.157959 -1.490829 C -0.014786 0.176926 0.045242 H -0.097626 1.165863 -1.915924 H 0.911407 -0.311539 -1.854050 H -0.846878 -0.458786 -1.854065 O 0.078537 -0.937912 0.631210 O -0.108002 1.289841 0.623169 end SYMMETRY C(S) integration 5.0 5.0 Solvation Solv name=water Radii O=1.72 Mo=1.992 H=1.30 C=2.00 Subend End CHARGE 5 0 relativistic scalar ZORA scf iterations 200 end BASIS TYPE TZP end xc GGA BP86 end endinput