%nprocshared=24 %mem=96000MB %chk=I1c-anillo-1adduct.chk #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt iop(1/8=3) freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -2 2 N -1.44872900 -0.59536600 -2.22942000 N -1.19165100 -1.88971000 -0.03800500 N -0.74520200 0.13423200 1.38983300 N -1.39937600 1.86647900 -0.37779500 C -0.83887100 -2.21209700 1.24619000 C -0.58536100 -1.04748200 2.06749800 C -0.71610000 -3.49995100 1.78043800 C -0.23629600 -1.19244500 3.41485000 C -0.34272100 -3.64157000 3.11290000 H -0.90671800 -4.35937400 1.15594600 C -0.09483000 -2.47259400 3.93884500 C -0.61202100 1.41073900 1.84198500 C -0.97572400 2.42678000 0.75525700 C -1.58193800 -2.69546700 -1.05915100 C -1.22549600 0.20349400 -3.42831500 H -0.69738800 -0.39279800 -4.18040400 H -2.17012900 0.55390200 -3.86034300 H -0.60826400 1.06576200 -3.17833300 C -1.83575300 2.72686400 -1.46796500 H -0.98449400 3.10928900 -2.04500500 H -2.49431900 2.16748600 -2.13143300 H -2.39087800 3.58153400 -1.06636500 C -1.70843800 -1.89998900 -2.36191600 O -1.78714100 -3.91223400 -1.00517800 O -1.97909400 -2.49151600 -3.43034600 O -0.27291200 1.75323900 2.97844000 O -0.89956200 3.65235900 1.00683300 Cu -1.03373100 -0.04529900 -0.45773600 H 1.58169900 0.00701700 0.08460200 O 1.21065700 0.03877700 -0.81361500 H -0.05159500 -0.31665500 4.01714400 O 3.04722700 -0.85887900 2.29755600 H 2.09256300 -0.84063100 2.47262800 O -0.17663600 -4.81220700 3.73830200 C -0.41086400 -6.03785900 3.01072600 H -0.21075700 -6.83541700 3.72560000 H -1.45050100 -6.08263900 2.67247000 H 0.27404100 -6.10912600 2.16015600 O 0.28152300 -2.73969500 5.19328300 C 0.62701300 -1.64107100 6.06645700 H 0.92557500 -2.10744600 7.00483100 H 1.45936200 -1.07395600 5.63827400 H -0.24189300 -0.99458000 6.22258100 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