%mem=23300MB %nproc=12 #p M06/GENecp Temperature=323 opt=(maxstep=3) nosymm freq=noraman scf=(maxcycle=500,xqc) scrf=(smd,solvent=n,n-DiMethylFormamide) Triad project-ALM 0 1 29 3.251514 11.771465 2.071307 6 3.638863 9.870983 2.241005 9 3.019963 9.190770 3.290709 9 3.322509 9.066944 1.143567 9 4.984843 9.565018 2.448852 6 -2.147245 11.165035 1.979160 1 -2.375759 12.194099 2.258072 1 -2.578238 10.932661 1.004991 1 -2.524129 10.474240 2.733974 6 -0.122201 11.952515 0.866622 1 -0.362817 12.973648 1.162262 1 0.960291 11.818184 0.814546 1 -0.581964 11.718352 -0.093918 6 -0.056860 11.324140 3.223449 1 -0.451934 10.622070 3.958266 1 1.026869 11.217093 3.138853 1 -0.315309 12.347727 3.494949 6 -0.324166 9.612977 1.507802 1 -0.779849 9.400304 0.540382 1 0.760244 9.524476 1.443072 1 -0.713858 8.935462 2.268006 7 -0.664295 11.014383 1.894594 6 3.003481 13.697799 1.912884 9 1.965750 14.267225 2.652702 9 4.099314 14.467181 2.309174 9 2.750585 14.188128 0.630356 -Cu -Ag -Au -I SDD **** -C -H -P -F -S -O -N -Br 6-31+G(d,p) **** -Cu -Ag -Au -I SDD