%nprocshared=8 %mem=23gb %chk=smd-ic6ts1.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu 0.66994500 0.45584300 -0.41969300 C -0.76281800 0.96598200 -1.81770800 H -1.32168700 0.12994200 -2.24255800 H -0.55032700 1.73890600 -2.55803200 C -1.17127700 1.39607700 -0.48752100 H -1.10295300 2.47188100 -0.31079500 P 2.49846200 1.69556100 0.25043600 P 0.71247100 -1.72142600 0.42286900 B 1.07435100 0.04732000 -2.41809000 O 0.85362500 -1.16723100 -3.05765800 O 2.00144400 0.80375700 -3.12081200 C 1.85252000 -1.33398800 -4.06366100 H 1.40251100 -1.76302100 -4.96313300 H 2.61919700 -2.02363800 -3.68978300 C 2.40617100 0.07867300 -4.28423500 H 1.97821800 0.55749700 -5.17316900 H 3.49651400 0.10052500 -4.36391400 C 1.49718300 -2.20700000 4.95983800 C 0.68663900 -0.92804600 3.08210000 C 1.66169600 -3.10788800 2.72630000 C 1.88205400 -3.23090800 4.09517700 C 0.89673200 -1.05725700 4.45274200 H 1.95861800 -3.91185200 2.05833000 H 2.35170500 -4.12803000 4.48833400 H 1.66936600 -2.30539600 6.02787600 C 2.81835900 1.75680500 2.06203100 C 3.12457700 1.81870300 4.84429000 C 3.95478000 1.21021000 2.65880300 C 1.83020900 2.33040100 2.87354300 C 1.98881400 2.37394600 4.25364500 C 4.10154400 1.23301300 4.04554000 H 0.93177100 2.74378200 2.42035900 H 1.22022300 2.83094900 4.87054600 H 3.24454000 1.84195600 5.92363900 C 4.10401800 1.16564200 -0.48538900 C 6.32246800 0.16501700 -1.88595900 C 5.01457300 2.03428000 -1.09147500 C 4.36260700 -0.20360100 -0.57485100 C 5.44933400 -0.72866200 -1.26958800 C 6.11548200 1.53844400 -1.78603300 H 4.85050100 3.10613000 -1.04488600 H 6.80832400 2.22728400 -2.25941300 H 7.17496400 -0.22114300 -2.43877400 C 1.96739900 -2.79270500 -0.39246400 C 3.98289900 -4.13884400 -1.80815600 C 1.72158200 -4.04416500 -0.95964200 C 3.25092600 -2.26084300 -0.53118400 C 4.26912800 -2.90378700 -1.22923800 C 2.72138700 -4.71140400 -1.66535800 H 0.73764500 -4.49337900 -0.86799400 H 2.51291800 -5.67935300 -2.11061200 H 4.75986100 -4.65725400 -2.36419000 C -0.87057300 -2.62124700 0.16029200 C -3.41800700 -3.68036800 -0.32316100 C -1.37051600 -2.69972200 -1.14810500 C -1.65705400 -3.08117200 1.21891600 C -2.92676400 -3.60407100 0.97720100 C -2.63261500 -3.23344800 -1.38635400 H -0.76820100 -2.33252600 -1.97600200 H -1.29096300 -3.02194400 2.23941400 H -3.53128300 -3.95167600 1.81013500 H -3.00922500 -3.29157500 -2.40375500 H -4.40744100 -4.08845500 -0.50894100 C 2.41100500 3.47224900 -0.21883400 C 2.20838700 6.13180800 -1.06238300 C 3.00268800 4.49667100 0.52764000 C 1.72065600 3.79201900 -1.39299200 C 1.62282000 5.11541500 -1.81433100 C 2.89889100 5.82066500 0.10771300 H 3.54461000 4.26361200 1.43982700 H 1.27410300 2.99782700 -1.98380300 H 1.08511300 5.35175700 -2.72814400 H 3.35930400 6.60991400 0.69513000 H 2.12590100 7.16539200 -1.38634500 H 0.23566300 -0.02428100 2.67974000 H 4.73491500 0.76544400 2.04827300 H 0.60069500 -0.25516800 5.12192400 H 4.98719500 0.79653500 4.49823100 O 3.48726200 -1.04616100 0.06564800 C 5.61824800 -2.22942500 -1.30092000 C -2.35763800 0.71770500 0.16962600 H -2.27606600 -0.36983100 0.04746600 H -2.34658300 0.89914900 1.25446600 C 1.06292600 -1.95368700 2.21080000 C -3.72482200 1.15404900 -0.37827700 H -3.84920100 2.23729900 -0.23483200 H -3.75013900 0.97756000 -1.46330700 C -4.88757000 0.41263400 0.28396900 H -4.84663900 0.57147600 1.37087800 H -4.76403800 -0.66753100 0.12138200 H 6.15595900 -2.53746200 -2.20307900 H 6.22979500 -2.54670500 -0.44382000 C -6.25503200 0.85996400 -0.24374700 H -6.30773500 0.69117500 -1.32571300 H -6.37930800 1.93631600 -0.07693100 C -7.37103900 0.09990000 0.45107500 H -7.38532700 0.27365200 1.52781900 H -7.33124300 -0.97239400 0.25494000 I -9.34476300 0.71391400 -0.22774200 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 **** I 0 S 1 1.00 0.7242000 1.0000000 S 1 1.00 0.4653000 1.0000000 S 1 1.00 0.1336000 1.0000000 P 1 1.00 1.2900000 1.0000000 P 1 1.00 0.3180000 1.0000000 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** C H O B 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 I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657