%mem=23800MB %nproc=8 #p B3LYP/GENecp empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) gfinput gfprint pop=full scf=xqc Single Point Nitrene-copper project 0 1 29 0.881136 0.101432 1.096706 7 -1.230836 -0.153503 1.415610 7 -2.016038 -0.201654 0.303775 7 0.134523 1.971355 -0.001204 7 -0.867489 1.696987 -0.894098 7 0.851727 -0.766001 -0.869105 7 -0.323621 -0.689169 -1.553129 5 -1.444647 0.260888 -1.063007 6 -2.014934 -0.395792 2.458248 6 -3.343496 -0.622116 2.047649 6 -3.292623 -0.486368 0.662268 6 0.322133 3.286517 -0.037385 6 -0.545549 3.904780 -0.959244 6 -1.286485 2.848579 -1.477426 6 1.667122 -1.539406 -1.578386 6 1.032221 -1.995235 -2.749835 6 -0.237518 -1.425849 -2.688184 1 -2.317137 0.276577 -1.861370 7 2.038895 -0.815879 2.420471 16 3.340451 0.005290 3.199395 8 3.963480 -0.865880 4.211478 8 2.795853 1.311127 3.590453 6 4.464718 0.218008 1.837192 6 5.556976 -0.638998 1.707475 6 4.190502 1.204344 0.883394 6 6.395805 -0.491166 0.601938 1 5.749805 -1.399085 2.457059 6 5.038324 1.334685 -0.210451 1 3.324772 1.846420 0.997881 6 6.153231 0.492768 -0.368252 1 7.255926 -1.146764 0.498190 1 4.832976 2.096848 -0.957581 6 7.064275 0.656385 -1.557909 1 7.576955 1.625981 -1.525336 1 7.826497 -0.127628 -1.593308 1 6.494877 0.625422 -2.494928 6 0.253947 -3.968074 0.050862 6 -0.022447 -3.454903 1.359000 6 -1.371296 -3.505750 1.836572 6 -2.384572 -3.971322 1.015278 6 -2.100402 -4.422850 -0.282979 6 -0.777050 -4.428183 -0.751302 1 1.277597 -3.978767 -0.303841 1 -1.585748 -3.165102 2.843051 1 -3.406627 -3.986237 1.382212 1 -2.903348 -4.778172 -0.921534 1 -0.556406 -4.795185 -1.749370 6 0.980118 -2.907496 2.125920 6 1.910580 -2.134597 2.717338 35 3.407690 -1.926290 -0.969692 35 1.593348 4.145954 1.064605 35 -1.310632 -0.429737 4.206332 35 -4.832743 -1.048845 3.118640 35 -4.702239 -0.689153 -0.568217 35 -1.649891 -1.626721 -3.915931 35 1.731096 -3.133400 -4.078275 35 -0.671421 5.733368 -1.396022 35 -2.652028 2.944526 -2.773796 1 2.585403 -2.569149 3.459219 Cu S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** Br LANL2DZ P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** -C -N -H -B -O -S 6-311++G(d,p) **** Cu CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036 Br LANL2DZ