%nprocshared=12 %mem=24000MB %chk=I1c-anillo-1-ts.chk #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt(ts,calcfc,noeigentest) iop(1/8=3) freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -2 2 N -1.54169300 -0.74310500 -2.40156900 N -0.88062300 -1.93635500 -0.16793100 N -0.35820600 0.14021000 1.28590400 N -1.19548500 1.98319300 -0.39196400 C -0.55351700 -2.19047400 1.16058000 C -0.26668600 -1.03197800 1.92843200 C -0.46449500 -3.44498900 1.77289500 C 0.08128100 -1.14780300 3.40023500 C -0.13889200 -3.63601200 3.13622500 H -0.67367100 -4.31011300 1.15919900 C 0.13333600 -2.55066800 3.94531700 C -0.31363300 1.40551200 1.78421700 C -0.76133700 2.46774100 0.76195000 C -1.46600900 -2.75342500 -1.04152700 C -1.72952700 -0.03460100 -3.66000900 H -1.31244700 -0.59469500 -4.50803900 H -2.79303800 0.14692500 -3.87411800 H -1.22257200 0.93104700 -3.60062500 C -1.64658200 2.95471900 -1.37949700 H -0.80102000 3.49185100 -1.83368000 H -2.18641400 2.43383200 -2.17257900 H -2.31482400 3.70422800 -0.93494100 C -1.78860300 -2.04524000 -2.38118500 O -1.76779200 -3.96784200 -0.88368400 O -2.24588300 -2.74562200 -3.33966900 O 0.02710000 1.74442600 2.93594000 O -0.70060700 3.68598200 1.11670400 Cu -0.75821300 -0.00843200 -0.69911600 H 1.65261800 1.00608900 -0.81487300 O 1.38449800 0.28625000 -1.41010300 H -0.75605600 -0.64955200 3.92772800 O 1.57819490 -0.35033583 3.76516362 H 1.37550990 0.61049117 3.67610162 O -0.07977000 -4.87411800 3.73215800 C -0.39763600 -6.03128000 2.94312700 H -0.30045900 -6.87820600 3.62420000 H -1.42470100 -5.97871200 2.56373600 H 0.30589800 -6.14788000 2.11075600 O 0.39925400 -2.78925100 5.23384000 C 0.55120000 -1.73079500 6.20978400 H 0.47058900 -2.23354600 7.17398200 H 1.52772500 -1.25803100 6.10442400 H -0.24745700 -0.99019300 6.10970000 Cu 0 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 **** N O C H 0 6-31+G* **** CU 0 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