%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 3 29 0 -0.670535 -0.515947 -1.460256 7 0 1.405335 -0.302004 -0.864575 7 0 1.561734 0.025383 0.452140 7 0 -0.643330 1.601398 -0.958104 7 0 -0.045641 1.945061 0.222638 7 0 -1.224762 -0.943079 0.742277 7 0 -0.694455 -0.055502 1.629467 5 0 0.474821 0.856114 1.196833 6 0 2.552869 -0.832202 -1.277190 6 0 3.484955 -0.887876 -0.223523 6 0 2.805082 -0.329754 0.857213 6 0 -0.858032 2.734872 -1.626356 6 0 -0.419961 3.847137 -0.883743 6 0 0.094915 3.291375 0.283788 6 0 -2.167860 -1.617138 1.391476 6 0 -2.284953 -1.169452 2.722943 6 0 -1.322961 -0.167965 2.825248 1 0 0.954105 1.368295 2.150641 7 0 -2.421775 -1.205887 -2.628364 16 0 -4.001348 -0.744330 -3.052662 8 0 -4.820501 -1.875641 -3.522523 8 0 -3.850594 0.419882 -3.935790 6 0 -4.621819 -0.226140 -1.460333 6 0 -5.768701 -0.829932 -0.942040 6 0 -3.945018 0.768179 -0.749109 6 0 -6.235183 -0.425834 0.308153 1 0 -6.278568 -1.605509 -1.503176 6 0 -4.416042 1.147845 0.503446 1 0 -3.051369 1.219348 -1.157030 6 0 -5.568035 0.560008 1.051440 1 0 -7.126631 -0.892949 0.718720 1 0 -3.879692 1.908619 1.065072 6 0 -6.086646 0.993472 2.399091 1 0 -5.283297 1.389142 3.029240 1 0 -6.838024 1.787117 2.288133 1 0 -6.565152 0.163594 2.929527 6 0 0.973819 -3.511845 -0.548487 6 0 0.268493 -3.495016 -1.778423 6 0 0.561128 -4.500113 -2.735507 6 0 1.514953 -5.476171 -2.465162 6 0 2.188971 -5.486209 -1.237250 6 0 1.909794 -4.503415 -0.278741 1 0 0.756453 -2.742252 0.184857 1 0 0.057482 -4.484159 -3.697031 1 0 1.736031 -6.233047 -3.212691 1 0 2.929371 -6.253816 -1.030136 1 0 2.429747 -4.509115 0.675259 6 0 -0.671246 -2.442473 -2.024737 6 0 -1.943865 -2.463471 -2.634307 35 0 -3.466352 -1.781942 4.055072 35 0 -0.916757 0.898397 4.322987 35 0 -1.665175 2.724271 -3.321405 35 0 -0.515507 5.666475 -1.357760 35 0 0.858718 4.201793 1.743407 35 0 2.795238 -1.362353 -3.066305 35 0 5.238812 -1.569323 -0.262438 35 0 3.429008 -0.089569 2.616468 35 0 -3.141679 -3.004485 0.569896 6 0 -2.665737 -3.702772 -3.086965 1 0 -3.666255 -3.754664 -2.651725 1 0 -2.793144 -3.699967 -4.175054 1 0 -2.101004 -4.590340 -2.799184 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