%mem=47800MB %nproc=20 #p B3LYP/GENecp opt=(maxstep=10) empiricaldispersion=GD3 nosymm freq=noraman SCRF(SMD,solv=dichloromethane) gfinput scf=yqc Copper nitrenes - Alkynes -- PROJECT 0 1 Cu -1.55005100 0.81484700 -0.17965300 N -0.48694100 -0.10880300 1.49388600 N 0.70266100 -0.75491800 1.29451500 N -0.10843500 -2.77056900 -0.47923800 N 0.53274700 -1.70152000 -1.04291500 N 0.27979300 1.35987500 -0.98309100 N 1.41217800 0.66400700 -0.66244100 B 1.37132100 -0.77358200 -0.10510700 C -0.81837900 -0.30471800 2.76504500 C 0.15328900 -1.07150600 3.43484000 C 1.11133500 -1.32028100 2.45509900 C -0.47523300 -3.54472200 -1.49269200 C -0.11696900 -2.99066100 -2.74137900 C 0.53874100 -1.81761100 -2.39369600 C 0.67673600 2.51530900 -1.50899500 C 2.08045200 2.60807000 -1.53455200 C 2.49538000 1.40676000 -0.97506000 H 2.48656800 -1.18932300 -0.03367700 Br 3.14710500 4.01552900 -2.18937900 Br 4.25082100 0.78920100 -0.70275300 Br -1.43662800 -5.14817800 -1.17502400 Br -0.47270500 -3.65694700 -4.46930800 Br 1.35066200 -0.55714200 -3.53661200 Br -2.40349700 0.43496500 3.47932200 Br 0.16182800 -1.63772900 5.23373800 Br 2.68887300 -2.33427800 2.62086900 Br -0.58153000 3.75515700 -2.16026800 C -7.41007738 -0.08798872 2.28327414 C -6.09325040 -0.46931739 2.24264555 C -5.57965546 1.38225726 0.68876095 C -6.89567926 1.74786654 0.67423581 C -7.79282594 1.01514435 1.47374683 H -5.76343419 -1.32421206 2.82399380 H -7.25760866 2.57915013 0.07801165 H -8.83715496 1.31927508 1.47688500 S -4.30523900 2.19663500 -0.31408300 O -4.94972000 2.70968700 -1.53787700 O -3.49244000 3.14934600 0.46457200 N -3.51225400 0.81764100 -0.50664600 C -5.46376929 -0.52345654 -0.24035595 C -6.39763354 -1.60491553 -0.68225876 C -6.97373529 -1.55080711 -1.96246924 C -6.70786811 -2.68998831 0.15341082 C -7.84103187 -2.55723435 -2.39725169 H -6.73547397 -0.71665920 -2.61677553 C -7.58102450 -3.69144751 -0.27755687 H -6.24719127 -2.76443866 1.13492111 C -8.15096130 -3.62634740 -1.55313093 H -8.27397586 -2.50097039 -3.39255143 H -7.80309412 -4.52834298 0.37888977 H -8.82787537 -4.40783809 -1.88750737 C -4.28682900 -0.30943200 -0.80842600 C -5.07436924 0.24822454 1.48514299 H -4.25815361 0.66583330 2.10802054 C -8.41745396 -0.80564633 3.14581301 H -8.42479529 -1.87886370 2.92559604 H -8.15949090 -0.68556848 4.20367284 H -9.42809045 -0.41666328 2.99474905 C -3.65552119 -1.22118954 -1.78220163 H -2.75147829 -1.58999475 -1.31332830 H -4.28742049 -2.06413465 -2.06272570 H -3.36733341 -0.64800784 -2.66834022 Cu LANL2DZ **** Br LANL2DZ P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** C N H B O S 6-31G(d) **** Cu LANL2DZ Br LANL2DZ