%nprocshared=8 %mem=23gb %chk=smd-mi6.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -0.00511700 1.15909600 -0.71336000 P 1.94094600 -0.11379000 -0.11502500 P -1.92625200 0.05600000 -0.04794400 C -1.83943600 -0.44029700 1.71884000 C -1.70623600 -1.02478500 4.44819600 C -1.27467200 0.47713000 2.61154800 C -2.32611200 -1.65744500 2.20232500 C -2.25433300 -1.94937300 3.56274400 C -1.21872100 0.19061500 3.97101500 H -2.76475400 -2.38013200 1.51992700 H -2.63210400 -2.89917300 3.93053200 H -1.65096400 -1.25263900 5.50881200 C 2.00597400 -0.50355100 1.68797000 C 2.05521800 -0.92397500 4.45841000 C 1.70294300 -1.75947700 2.21825900 C 2.31268000 0.54720100 2.56335200 C 2.34663800 0.33561500 3.93752000 C 1.72522400 -1.96589600 3.59633900 H 2.54069300 1.53478400 2.16897100 H 2.59999800 1.15674500 4.60206500 H 2.07859900 -1.09030900 5.53151700 C 2.16765900 -1.73665100 -0.96149300 C 2.22744500 -4.11969900 -2.45377100 C 3.33599400 -2.14256600 -1.61420100 C 1.04918400 -2.56555500 -1.08022600 C 1.04925200 -3.75156000 -1.80976500 C 3.36546500 -3.32346200 -2.35188500 H 4.22553500 -1.52350100 -1.56737200 H 4.27988600 -3.61737500 -2.85771500 H 2.25036500 -5.03643600 -3.03715100 C -2.31201000 -1.51283400 -0.92951300 C -2.64700300 -3.87958400 -2.40053000 C -3.53544900 -1.80223400 -1.53890500 C -1.28551000 -2.44955300 -1.06398700 C -1.42088500 -3.63051900 -1.78747300 C -3.69970200 -2.97695400 -2.26990500 H -4.35948500 -1.10055400 -1.45683400 H -4.65281600 -3.18404500 -2.74646600 H -2.77713400 -4.79111800 -2.97788100 C -3.51281100 0.97875300 -0.15394500 C -5.88283600 2.43598000 -0.43207300 C -3.66879500 1.88122400 -1.21150700 C -4.55402300 0.81298900 0.76464500 C -5.73296500 1.54068400 0.62566200 C -4.85109100 2.60314700 -1.35355000 H -2.85973600 2.01988300 -1.92435400 H -4.44786700 0.11566200 1.59064400 H -6.53449700 1.40946200 1.34689800 H -4.95953900 3.30403500 -2.17611200 H -6.80326200 3.00308900 -0.53708400 C 3.53531900 0.76054700 -0.36533300 C 5.89738600 2.19057400 -0.77546100 C 4.74272600 0.29948900 0.17788100 C 3.51217300 1.95240500 -1.09740000 C 4.69736500 2.66190300 -1.29980000 C 5.91968700 1.00869500 -0.03235800 H 4.75944400 -0.61389200 0.76727500 H 2.55927300 2.34017600 -1.46789400 H 4.67625600 3.59213500 -1.86099900 H 6.85314400 0.64409400 0.38677300 H 6.81785700 2.74522700 -0.93568000 H -0.87638800 1.41912900 2.24072100 H 1.45381300 -2.58822700 1.56362800 H -0.78099500 0.90984700 4.65631700 H 1.48807700 -2.94832800 3.99425700 O -0.09758800 -2.16155600 -0.43603100 C -0.22900800 -4.55596600 -1.85649600 O 0.49323000 2.82927600 -1.52259000 C 0.08592200 4.08428400 -1.10390000 C -0.90878800 4.68781400 -2.11545500 C -0.59045900 4.04139900 0.28234000 C 1.32181600 5.00312300 -1.01391200 H -0.45054500 4.72748000 -3.11109400 H -1.80585300 4.06016700 -2.18109900 H -1.22474600 5.70410400 -1.84252700 H 0.10065200 3.60819000 1.01853400 H -0.88541300 5.03742600 0.64049100 H -1.49311300 3.41676600 0.24527300 H 1.06661500 6.02906700 -0.71572400 H 2.03483400 4.60095600 -0.28306600 H 1.82640400 5.04618500 -1.98710300 H -0.26563000 -5.16512600 -2.76470800 H -0.25508600 -5.25224000 -1.00603900 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 **** P 0 S 1 1.00 1.5160000 1.0000000 S 1 1.00 0.3369000 1.0000000 S 1 1.00 0.1211000 1.0000000 P 1 1.00 3.7050000 1.0000000 P 1 1.00 0.3934000 1.0000000 P 1 1.00 0.1190000 1.0000000 P 1 1.00 0.0298000 1.0000000 D 1 1.00 0.3640000 1.0000000 **** C H O 0 6-311++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 P 0 P-ECP 2 10 d-ul potential 5 1 462.1211423 -10.0000000 2 93.6863701 -79.4864658 2 21.2349094 -28.3668251 2 6.3388415 -9.8577589 2 2.0620684 -1.0163783 s-ul potential 5 0 78.0831823 3.0000000 1 58.9576810 12.9104154 2 36.0571255 150.0250298 2 11.2464453 71.7083146 2 2.6757561 23.0397012 p-ul potential 6 0 75.1617880 5.0000000 1 57.4544041 6.3446507 2 47.9481748 198.5585104 2 18.4588360 111.1470820 2 5.9414190 40.3944144 2 1.8487507 6.4483233