%nprocshared=24 %mem=120000MB %chk=smd-s2-ts4-1-1fgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -1.12439700 1.14798900 -0.27755000 C 1.98321400 2.45911100 1.79353400 P -0.31391300 -1.78757700 -0.77912600 P -2.90392800 0.55474900 1.14321300 C -2.77830900 -0.73022100 2.47169900 C -2.33631900 -2.65378000 4.47645100 C -2.07305600 -0.40443500 3.63884600 C -3.26976500 -2.03212200 2.33498700 C -3.04796000 -2.98539000 3.32735000 C -1.85399900 -1.35497400 4.63198700 H -3.82541600 -2.31839200 1.45033400 H -3.43537600 -3.99173700 3.19619500 H -2.16388400 -3.39826700 5.24844100 C 0.05152500 -3.31770600 0.20487400 C 0.66007100 -5.50475600 1.85917000 C 0.24580200 -4.59469800 -0.33987100 C 0.13050300 -3.16703800 1.59367100 C 0.43705400 -4.24973100 2.41737000 C 0.55411200 -5.67764200 0.47808000 H -0.06665700 -2.19772200 2.04127000 H 0.49549700 -4.10691700 3.49239900 H 0.90198500 -6.35109300 2.49609400 C -1.44310800 -2.45268800 -2.08330900 C -3.31195600 -3.24873400 -4.01928800 C -1.02773900 -3.05324000 -3.27294400 C -2.81372700 -2.27334200 -1.89483100 C -3.76104200 -2.66597800 -2.83604600 C -1.95291300 -3.45088100 -4.23682800 H 0.03245000 -3.19051200 -3.46497000 H -1.60997900 -3.90751000 -5.16048700 H -4.03768600 -3.54637100 -4.77203700 C -4.43153500 0.09708200 0.20654100 C -6.53005100 -0.45394500 -1.58086000 C -5.60671800 0.85417000 0.22310600 C -4.35030600 -0.94164400 -0.72639700 C -5.38423900 -1.24544700 -1.60959200 C -6.64618200 0.58654300 -0.66450600 H -5.70623700 1.67989600 0.91940100 H -7.54554600 1.19462800 -0.64169400 H -7.33774500 -0.66539100 -2.27720300 C -3.48298800 2.01221200 2.11914900 C -4.28481400 4.31786300 3.49420100 C -2.99891000 3.26833200 1.74383600 C -4.37812700 1.92320800 3.19319900 C -4.77475300 3.06846500 3.87703600 C -3.39762400 4.41689200 2.42610500 H -2.29415800 3.34113900 0.91974300 H -4.76732500 0.95468800 3.49596200 H -5.47025900 2.98760300 4.70775000 H -3.00764100 5.38492900 2.12406900 H -4.59376900 5.21048700 4.03096100 C 1.22142800 -1.57260100 -1.79859700 C 3.45957800 -0.97055500 -3.38722800 C 2.27713600 -2.48328700 -1.91385800 C 1.29033600 -0.35892000 -2.50285500 C 2.40497700 -0.05836500 -3.28219100 C 3.38673700 -2.18816200 -2.71111900 H 2.24146100 -3.43264900 -1.39005000 H 0.43048000 0.31327900 -2.45352400 H 2.44662400 0.88766500 -3.81511200 H 4.19140700 -2.91337300 -2.79804400 H 4.32651500 -0.73665500 -3.99920600 H -1.69620600 0.60595600 3.77917500 H 0.15019600 -4.74654700 -1.41168500 H -1.30700800 -1.07821700 5.52926200 H 0.70787700 -6.65913700 0.03828700 O -3.20896600 -1.69833300 -0.71506400 C -5.22020300 -2.42520200 -2.53705000 C 1.04365500 1.71832100 2.74402000 H 1.23574700 2.01963400 3.78053000 H 0.00353100 1.98543700 2.50949400 C 1.08382700 0.21039100 2.63396400 H 0.43074800 -0.27757900 3.35316000 H 0.83723600 -0.13612700 1.62939100 O -1.77016900 0.59804000 -2.14956800 C -2.29103700 1.44641800 -3.09188000 C -3.29818100 2.44284000 -2.47179700 C -1.18293100 2.26933300 -3.79508500 C -3.03540400 0.62340400 -4.16856000 H -4.12255100 1.89525000 -1.99925000 H -2.79800100 3.03329800 -1.69178900 H -3.72579400 3.13940700 -3.20845000 H -0.45917800 1.59398400 -4.27103400 H -1.57495000 2.94464400 -4.56992700 H -0.64407200 2.87512800 -3.05743600 H -3.42518000 1.24117700 -4.99114000 H -2.35743500 -0.12972800 -4.58976700 H -3.87860200 0.09296700 -3.71003600 H 1.84834400 3.53625600 1.94676700 H 3.02185900 2.24269800 2.08401000 C 1.80135300 2.14119400 0.30409000 H 2.64085300 2.64270600 -0.21341000 H 1.96430300 1.06427600 0.15052300 C 0.44370600 2.48178400 -0.33092200 H 0.62696500 2.38954500 -1.41419100 C 0.08321800 3.97994200 -0.09799700 H -0.84756000 4.20009100 -0.64451800 H -0.14713400 4.16631500 0.96164500 B 1.15859300 5.01630800 -0.58195000 O 1.90403500 5.82501100 0.25243200 O 1.45131400 5.24111900 -1.91269100 C 2.75761000 6.64359300 -0.54607200 H 2.61073800 7.69291600 -0.27369000 H 3.80138800 6.37845000 -0.34829300 C 2.34305600 6.35009700 -2.00137600 H 3.19311800 6.08809500 -2.63843900 H 1.81567400 7.19417800 -2.45929700 H -5.65375900 -3.32001700 -2.06679400 H -5.77628900 -2.26006200 -3.46577500 Br 2.87895000 -0.56778300 3.04613700 K 3.93634200 -0.43249900 -0.17033000 O 5.32725400 1.72892100 -0.50764800 C 5.78449600 2.65187100 0.47744100 C 5.31408200 2.43784300 -1.74518400 C 5.13786000 3.99249200 0.11313000 H 5.49181700 2.26795900 1.45807300 H 6.88179100 2.71621300 0.43672100 C 4.86994700 3.86803900 -1.40580600 H 6.32198800 2.42436700 -2.18379800 H 4.63074800 1.91600600 -2.42029900 H 5.79700000 4.82936800 0.35820500 H 4.19842500 4.13036500 0.65551000 H 5.43004900 4.60239800 -1.99076800 H 3.80714300 4.00071800 -1.62368100 O 4.76412300 -2.82421000 0.50396400 C 5.88645400 -3.48983600 -0.09151500 C 3.84957300 -3.78927800 1.04016900 C 5.67810700 -4.98688100 0.14645100 H 5.90428900 -3.24923700 -1.16249100 H 6.80813800 -3.11140000 0.36303600 C 4.15806300 -5.08416900 0.30323900 H 4.01873900 -3.89627600 2.12017800 H 2.83204700 -3.42080100 0.88564300 H 6.17272000 -5.29856800 1.07266800 H 6.07031100 -5.59388700 -0.67335100 H 3.83480100 -5.96707200 0.85989400 H 3.66657900 -5.09293100 -0.67650000 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 **** Br 0 S 1 1.00 1.1590000 1.0000000 S 1 1.00 0.7107000 1.0000000 S 1 1.00 0.1905000 1.0000000 P 1 1.00 2.6910000 1.0000000 P 1 1.00 0.4446000 1.0000000 P 1 1.00 0.1377000 1.0000000 P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** K 0 S 1 1.00 3.0720000 1.0000000 S 1 1.00 0.6752000 1.0000000 S 1 1.00 0.2545000 1.0000000 S 1 1.00 0.0529000 1.0000000 S 1 1.00 0.0209000 1.0000000 P 1 1.00 8.2330000 1.0000000 P 1 1.00 0.9526000 1.0000000 P 1 1.00 0.3013000 1.0000000 P 1 1.00 0.0376000 1.0000000 P 1 1.00 0.0140000 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 BR 0 BR-ECP 3 28 f-ul potential 4 1 213.6143969 -28.0000000 2 41.0585380 -134.9268852 2 8.7086530 -41.9271913 2 2.6074661 -5.9336420 s-ul potential 4 0 54.1980682 3.0000000 1 32.9053558 27.3430642 2 13.6744890 118.8028847 2 3.0341152 43.4354876 p-ul potential 5 0 54.2563340 5.0000000 1 26.0095593 25.0504252 2 28.2012995 92.6157463 2 9.4341061 95.8249016 2 2.5321764 26.2684983 d-ul potential 5 0 87.6328721 3.0000000 1 61.7373377 22.5533557 2 32.4385104 178.1241988 2 8.7537199 76.9924162 2 1.6633189 9.4818270 K 0 K-ECP 2 10 d-ul potential 5 1 1067.1081575 -10.0000000 2 218.4185142 -124.3469306 2 50.0433502 -43.9937468 2 14.9374500 -16.5946158 2 5.0996937 -1.8728686 s-ul potential 3 0 16.5503988 3.0000000 1 19.1641591 10.4828609 2 4.8910684 45.4561569 p-ul potential 5 0 95.3645855 5.0000000 1 119.1209062 5.5748307 2 57.0795815 309.6493189 2 17.4450910 125.5951809 2 4.4636131 23.1977649