! TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) %maxcore 200000 %pal nprocs 4 end *xyz 0 5 Cu 8.999740 8.777583 10.985029 Cu 9.315304 8.861513 7.512402 O 8.336947 9.103707 9.175122 H 8.005560 10.017317 9.142459 N 9.523306 7.986690 12.787260 C 9.218077 8.499052 13.986900 H 8.721217 9.459162 13.983488 C 9.519354 7.837460 15.173206 H 9.248072 8.288719 16.119987 C 10.163198 6.603580 15.113021 H 10.410271 6.064293 16.020675 C 10.476772 6.061766 13.870975 H 10.963366 5.097320 13.785455 C 10.136937 6.774484 12.723318 C 10.363649 6.308880 11.365526 C 10.944881 5.179041 10.825742 H 11.409370 4.313382 11.268652 N 10.838999 5.331246 9.459705 C 10.185486 6.548598 9.217413 N 9.902169 7.132921 10.368250 C 11.243311 4.556339 8.408336 H 11.744631 3.627301 8.644718 C 10.993389 5.000156 7.140043 H 11.314307 4.399876 6.300606 C 10.340022 6.241606 6.945759 N 9.947312 6.989148 7.982297 C 10.067019 6.834735 5.633835 C 10.235265 6.160032 4.426224 H 10.584763 5.135228 4.416902 C 9.934516 6.819318 3.237181 H 10.053210 6.310500 2.287292 C 9.478176 8.133055 3.288389 H 9.232705 8.683930 2.388449 C 9.331935 8.747566 4.529635 H 8.977897 9.765483 4.619345 N 9.616536 8.115679 5.674785 O 8.186273 10.496337 11.501804 O 9.777921 11.419764 12.854654 C 8.757318 11.427081 12.166086 C 7.980311 12.783658 12.114366 F 7.068955 12.863345 11.113797 F 7.309683 12.985072 13.283837 F 8.828596 13.830558 11.959620 O 8.459584 10.571851 6.990169 O 10.155353 11.722733 5.987427 C 9.045875 11.601168 6.502319 C 8.113998 12.858001 6.551966 F 7.207793 12.816107 5.534495 F 8.806660 14.012817 6.419541 F 7.409354 12.945722 7.708802 O 11.380617 9.441007 8.109038 O 11.146340 9.903709 10.329034 C 11.763633 9.553981 9.305946 C 13.257730 9.125664 9.504156 F 13.379076 7.767435 9.372813 F 14.088087 9.681717 8.581651 F 13.756136 9.442529 10.723812 Cu 6.297138 7.740442 9.289102 Cu 5.958128 7.696066 12.760753 O 6.943338 7.430041 11.104988 H 7.266378 6.513890 11.146838 N 5.776161 8.504357 7.474826 C 6.091095 7.979030 6.283333 H 6.599532 7.025097 6.301604 C 5.785329 8.620707 5.087204 H 6.064997 8.159940 4.147505 C 5.127122 9.847782 5.128760 H 4.876601 10.371644 4.213036 C 4.803886 10.403105 6.362327 H 4.305835 11.362871 6.433509 C 5.149172 9.710440 7.520508 C 4.913405 10.191958 8.870898 C 4.317995 11.322550 9.393212 H 3.845383 12.176918 8.937150 N 4.420431 11.189939 10.761617 C 5.084328 9.982172 11.022622 N 5.378496 9.385517 9.880878 C 4.002718 11.973921 11.801227 H 3.491865 12.893998 11.550681 C 4.251876 11.549303 13.076107 H 3.920492 12.156643 13.906353 C 4.916874 10.317178 13.289195 N 5.321286 9.560089 12.264334 C 5.192920 9.745363 14.609814 C 5.017313 10.436285 15.807142 H 4.657978 11.457701 15.800965 C 5.324706 9.797938 17.005876 H 5.200404 10.319471 17.948128 C 5.795232 8.488592 16.974157 H 6.046909 7.954033 17.882200 C 5.947332 7.856870 15.742239 H 6.311539 6.841332 15.667940 N 5.655581 8.468353 14.587867 O 7.105311 6.011110 8.801648 O 5.511593 5.080117 7.457218 C 6.526778 5.073312 8.153666 C 7.280595 3.705844 8.246734 F 8.194567 3.643058 9.246342 F 7.942123 3.452838 7.082576 F 6.414059 2.680323 8.440251 O 6.799805 5.985758 13.303664 O 5.101076 4.874399 14.344600 C 6.207292 4.973209 13.817572 C 7.122650 3.703591 13.790341 F 8.004113 3.736274 14.830101 F 6.409432 2.559431 13.910142 F 7.853803 3.600211 12.652275 O 3.890947 7.111814 12.172426 O 4.133450 6.607539 9.962337 C 3.513136 6.978892 10.975596 C 2.021873 7.410820 10.763676 F 1.904761 8.771097 10.877347 F 1.184361 6.869527 11.688583 F 1.528737 7.080583 9.545401 *