%NProcShared=12 %mem=40Gb #p PBEPBE/genECP maxdisk=150Gb freq EmpiricalDispersion=GD2 Optimization 0 1 Mo 9.073435 13.260621 8.319575 Mo 7.304263 10.112691 7.565803 Mo 10.981729 10.350648 7.039640 Mo 11.183298 13.857645 11.129701 Mo 7.662792 13.071686 11.618823 Mo 7.950509 7.186589 9.677435 Mo 11.617647 7.734367 9.137987 Mo 11.537639 10.860356 13.203954 Mo 8.220723 10.095157 13.742913 Mo 10.172282 7.531147 12.538759 Mo 6.029167 9.854795 10.760055 Mo 12.965691 10.813399 9.780583 P 9.497451 10.347450 10.350129 O 8.721414 14.400249 7.127379 O 6.502076 10.100732 6.082981 O 11.362315 10.540582 5.410944 O 10.992268 15.785022 11.430131 O 6.512268 14.137602 12.248955 O 7.533072 5.594716 9.313116 O 12.400692 6.284333 8.793526 O 12.700325 11.226913 14.370761 O 7.321554 10.146981 15.165290 O 10.581191 6.103951 13.335505 O 4.398926 9.798785 11.188562 O 14.593104 11.274890 9.821745 O 10.232037 14.205018 9.431497 O 7.528608 13.837718 9.643099 O 7.694400 11.892517 7.867213 O 10.289820 12.151382 7.516407 O 9.226584 14.024796 11.746181 O 6.460343 11.666623 10.875024 O 6.374774 7.914329 10.328187 O 9.761647 7.283357 8.998513 O 13.091568 8.914067 9.550453 O 12.032660 12.479019 10.145378 O 6.928380 9.565545 12.412821 O 5.894753 10.000180 8.796287 O 9.151004 9.859016 7.017721 O 12.597942 10.970188 7.920255 O 12.544042 10.500574 11.676249 O 9.955653 10.716702 14.301280 O 7.956207 11.882528 13.015331 O 11.012113 12.519156 12.517821 O 11.544010 8.566782 7.394760 O 7.428474 7.988150 7.801169 O 11.592015 8.742715 13.518934 O 8.932880 8.314341 13.780051 O 8.752856 7.033794 11.401695 O 11.309618 7.586374 11.062966 O 9.195017 11.851817 10.284054 O 8.268086 9.571213 9.805694 O 9.777275 9.893166 11.810934 O 10.720662 10.008787 9.471197 O 12.761932 14.246627 12.158119 O 16.552584 15.143005 10.489038 O 15.224133 13.041492 11.863215 O 12.776332 14.925005 9.704442 O 18.686951 15.664700 12.099106 O 19.482512 13.228475 12.777022 C 16.396378 15.206757 11.912745 C 15.165514 14.380912 12.284914 C 13.733952 15.373236 10.339983 C 13.834270 15.075195 11.806044 C 17.692356 14.760814 12.607721 C 18.117868 13.319614 12.320292 H 16.224606 16.254980 12.229480 H 15.081213 14.349308 13.382239 H 14.497893 15.993120 9.843772 H 13.763560 16.050341 12.334952 H 17.458687 15.472020 10.313575 H 15.466575 13.001061 10.917548 H 10.123201 16.105494 11.117392 H 7.986148 7.603726 7.096607 H 6.649034 13.661561 9.256648 H 11.647316 8.533549 14.471703 H 17.578003 14.899469 13.699627 H 17.465488 12.611559 12.850993 H 18.054409 13.123704 11.236621 H 19.545598 15.217191 12.249475 H 19.879928 12.420210 12.413760 P O C H 0 6-311G* **** Mo 0 S 1 1.00 2.3610000 1.0000000 S 1 1.00 1.3090000 1.0000000 S 1 1.00 0.4500000 1.0000000 S 1 1.00 0.1681000 1.0000000 S 1 1.00 0.0423000 1.0000000 P 1 1.00 4.8950000 1.0000000 P 1 1.00 1.0440000 1.0000000 P 1 1.00 0.3877000 1.0000000 P 1 1.00 0.0780000 1.0000000 P 1 1.00 0.0247000 1.0000000 D 2 1.00 2.9930000 0.0527063 1.0630000 0.5003907 D 1 1.00 0.3721000 1.0000000 D 1 1.00 0.1178000 1.0000000 **** Mo 0 MO-ECP 3 28 f potential 5 0 537.9667807 -0.0469492 1 147.8982938 -20.2080084 2 45.7358898 -106.2116302 2 13.2911467 -41.8107368 2 4.7059961 -4.2054103 s-f potential 3 0 110.2991760 2.8063717 1 23.2014645 44.5162012 2 5.3530131 82.7785227 p-f potential 4 0 63.2901397 4.9420876 1 23.3315302 25.8604976 2 24.6759423 132.4708742 2 4.6493040 57.3149794 d-f potential 5 0 104.4839977 3.0054591 1 66.2307245 26.3637851 2 39.1283176 183.3849199 2 13.1164437 98.4453068 2 3.6280263 22.4901377