%nproc=8 %mem=23700MB #p B3LYP/GENecp empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) freq=(noraman,projected) Copper nitrenes - Alkynes -- PROJECT 0 1 29 -0.93393212 -0.61604325 -0.74200900 7 1.07324643 -0.89132209 -1.34560035 7 2.03796784 -0.32939069 -0.56482917 7 -0.34636515 1.59780238 -0.87747860 7 0.84575830 1.87583971 -0.26538090 7 -0.48210390 -0.20152280 1.38648176 7 0.79744913 0.20379752 1.62393020 5 1.65835326 0.76957371 0.46553888 6 1.69089444 -1.60157221 -2.28304442 6 3.08867139 -1.53362587 -2.12388384 6 3.26004198 -0.70820680 -1.01475934 6 -0.77068271 2.73470930 -1.41672622 6 0.13353190 3.78769443 -1.16975568 6 1.14874298 3.18835071 -0.43231813 6 -1.04646146 -0.41234530 2.56927785 6 -0.13627415 -0.16354896 3.61659334 6 1.02740656 0.22865002 2.96112485 1 2.65025982 1.23360697 0.91311663 7 -2.33697295 -2.01217895 -1.03598607 16 -3.56968662 -1.55768526 -2.14304203 8 -4.14341270 -2.71497591 -2.84906344 8 -2.94664932 -0.48258756 -2.92756260 6 -4.79851189 -0.85089153 -1.06245526 6 -6.05061682 -1.45220510 -0.93110288 6 -4.46312043 0.30091769 -0.34023044 6 -6.98027811 -0.88423967 -0.05770723 1 -6.29470813 -2.33967673 -1.50539434 6 -5.40222950 0.84888468 0.52490083 1 -3.48240119 0.75016021 -0.45142761 6 -6.67272858 0.26614518 0.68229416 1 -7.96048713 -1.34163642 0.04594421 1 -5.14744647 1.74098983 1.09149959 6 -7.67118432 0.87701710 1.63345730 1 -7.87464151 1.92222777 1.37008415 1 -8.62058203 0.33236088 1.62770023 1 -7.28440951 0.87540897 2.66027116 6 0.25722428 -3.31207711 2.33253661 6 -0.05328070 -3.53133099 0.95493896 6 1.02317012 -3.79959657 0.05065573 6 2.33428235 -3.77473761 0.49558714 6 2.62057630 -3.50630267 1.84290460 6 1.57689158 -3.28865734 2.75537944 1 -0.55080992 -3.15066098 3.03678895 1 0.78987776 -4.00244792 -0.98782321 1 3.14203441 -3.95755062 -0.20653657 1 3.65177966 -3.48040552 2.18303820 1 1.80334635 -3.09748212 3.80015245 6 -1.34898646 -3.46138795 0.48100614 6 -2.37768983 -3.20196680 -0.37281895 6 -3.51113850 -4.20554336 -0.45287676 1 -4.46176575 -3.73021443 -0.18663140 1 -3.61026351 -4.60272143 -1.46579131 1 -3.32405997 -5.02624101 0.24233923 35 -2.84107804 -0.97643312 2.70540241 35 -2.38934474 2.82092025 -2.38018830 35 0.70968422 -2.53712736 -3.59355502 35 4.41974838 -2.37673907 -3.15568389 35 4.88017315 -0.18918197 -0.20889735 35 2.68145185 0.69478425 3.73108186 35 -0.41285181 -0.36194941 5.46932678 35 -0.00188461 5.58920388 -1.70752085 35 2.70410988 4.00812815 0.24921739 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