%nprocshared=28 %mem=96000MB %chk=TS1d-3-alter4.chk #p SCRF(SMD,Solvent=water) guess(read,alter) iop(1/8=3) opt(ts,calcfc,noeigentest) freq=noraman B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -2 2 N -1.84479800 -0.68578700 -2.54590200 N -1.07504700 -1.88976400 -0.33681000 N -0.56363800 0.20217700 1.07130200 N -1.36386100 2.03050300 -0.63613600 C -0.57223900 -2.16256300 0.91163500 C -0.28508900 -0.98597200 1.70883800 C -0.29531000 -3.43658600 1.45541300 C 0.24528600 -1.12438400 3.00561400 C 0.22690200 -3.55481500 2.73214200 H -0.49648500 -4.32166200 0.86709700 C 0.49480500 -2.40243200 3.50796400 H 0.45150200 -0.23700000 3.58378400 H 0.43744600 -4.53137200 3.15783600 C -0.28807400 1.45775600 1.47013800 C -0.74681300 2.51628100 0.43611100 C -1.44746100 -2.74511900 -1.30956200 C -2.18293300 0.03322600 -3.76821600 H -1.68787700 -0.40806900 -4.64302400 H -3.26562100 0.02528600 -3.95917600 H -1.85759500 1.07026200 -3.67627800 C -1.88410900 2.99165800 -1.59959100 H -1.08911700 3.39569200 -2.24264300 H -2.62206200 2.49849800 -2.23466700 H -2.36896600 3.83915100 -1.09843200 C -1.89404500 -2.01329700 -2.59772600 O -1.46365000 -3.99378500 -1.26229100 O -2.24483900 -2.71756200 -3.59082100 O 0.26495700 1.82023000 2.53017600 O -0.52706500 3.73632900 0.69606000 Cu -1.30753000 0.03886100 -0.76493800 O 2.09469700 -0.67485000 -0.64282200 H 1.28611600 -0.14819200 -0.49709000 O 2.90635400 -0.08163300 0.90620500 H 2.31500300 -0.59027200 1.49371800 O 1.00879700 -2.64551700 4.74921900 C 1.32511500 -1.52677000 5.59455500 H 0.42507800 -0.94368500 5.81946600 H 1.72383500 -1.95948700 6.51307700 H 2.08092700 -0.88758900 5.12511100 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 98 100