%mem=23800MB %nproc=8 %chk=ts.chk #p B3LYP/GENecp empiricaldispersion=GD3 freq=noraman nosymm SCRF(SMD,solv=dichloromethane) gfinput scf=(maxcycle=500,yqc) Copper nitrenes - Alkynes -- PROJECT 0 3 29 0 0.856776 0.538824 1.027083 7 0 -1.253461 0.203497 1.468027 7 0 -2.046397 -0.059175 0.393063 7 0 0.059761 2.065710 -0.360185 7 0 -0.941464 1.591438 -1.167169 7 0 0.857068 -0.746496 -0.699631 7 0 -0.342244 -0.868245 -1.335662 5 0 -1.485291 0.137293 -1.041529 6 0 -2.015043 0.099232 2.550234 6 0 -3.334774 -0.254535 2.204338 6 0 -3.303992 -0.341915 0.813924 6 0 0.245397 3.339050 -0.695872 6 0 -0.627443 3.729591 -1.729505 6 0 -1.364504 2.580305 -1.994361 6 0 1.663372 -1.674032 -1.203266 6 0 1.000651 -2.433943 -2.186671 6 0 -0.278172 -1.884039 -2.232149 1 0 -2.357257 -0.024206 -1.824180 7 0 1.970364 -0.175598 2.500348 16 0 3.224780 0.781988 3.227939 8 0 3.803159 0.078785 4.384855 8 0 2.644182 2.119811 3.394749 6 0 4.393781 0.792425 1.888042 6 0 5.517416 -0.032427 1.939637 6 0 4.114316 1.580522 0.766227 6 0 6.381114 -0.052368 0.843218 1 0 5.715969 -0.637474 2.817929 6 0 4.986293 1.545844 -0.314620 1 0 3.224626 2.198756 0.744512 6 0 6.129854 0.728138 -0.295636 1 0 7.266358 -0.681639 0.875234 1 0 4.776378 2.154583 -1.190419 6 0 7.050536 0.685156 -1.488160 1 0 7.323697 1.696263 -1.812201 1 0 7.969393 0.132710 -1.269579 1 0 6.558119 0.197897 -2.339921 6 0 0.694821 -4.110046 0.795780 6 0 0.157808 -3.175881 1.741285 6 0 -1.259750 -3.161958 1.943859 6 0 -2.080504 -4.004815 1.213121 6 0 -1.538886 -4.896229 0.273460 6 0 -0.149807 -4.944643 0.081489 1 0 1.767710 -4.146616 0.641900 1 0 -1.681557 -2.484232 2.674789 1 0 -3.154082 -3.972464 1.377114 1 0 -2.191076 -5.551763 -0.295655 1 0 0.274095 -5.638936 -0.638149 6 0 0.989284 -2.323271 2.426446 6 0 1.836460 -1.432134 2.985604 35 0 3.437024 -1.841759 -0.589135 35 0 1.532410 4.422974 0.161715 35 0 -1.297622 0.380595 4.271607 35 0 -4.788673 -0.582722 3.355781 35 0 -4.720426 -0.789440 -0.342342 35 0 -1.724223 -2.421736 -3.310568 35 0 1.678638 -3.875102 -3.190057 35 0 -0.770370 5.414760 -2.560237 35 0 -2.735153 2.377757 -3.272048 1 0 2.439366 -1.719102 3.851564 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