%nprocshared=24 %mem=16gB %chk=smd-s2-ts4-1-1fgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -1.06664900 1.74757900 -0.49564600 C 2.47951700 1.89473300 0.14305100 P -0.67302600 -2.01800200 -0.58379100 P -2.67785200 1.15785400 1.11783700 C -2.47707100 -0.21223100 2.34117600 C -1.97611200 -2.25793500 4.19592000 C -1.24795200 -0.29136600 3.00536300 C -3.45667900 -1.16652400 2.62846700 C -3.20377800 -2.18720600 3.54286900 C -1.00058100 -1.29879300 3.93229100 H -4.42454300 -1.11918600 2.13943000 H -3.97206700 -2.92809400 3.74554100 H -1.77876100 -3.05768400 4.90391100 C -0.42616300 -3.47468400 0.53649300 C 0.04622000 -5.51449000 2.41317500 C -1.09205500 -4.70084500 0.44076500 C 0.47065400 -3.28543500 1.59668500 C 0.71325700 -4.29546900 2.52289800 C -0.86017900 -5.71120300 1.37366700 H 0.97094500 -2.32634100 1.71520300 H 1.41034600 -4.12326500 3.33859300 H 0.22332700 -6.30139300 3.14102200 C -2.05452700 -2.59481900 -1.66945200 C -4.22829200 -3.30990200 -3.29340400 C -1.89109600 -3.47792000 -2.73960300 C -3.33642800 -2.09113500 -1.43619500 C -4.43353600 -2.44340200 -2.22250000 C -2.96493300 -3.83121100 -3.55231500 H -0.90719800 -3.88437600 -2.95316100 H -2.81484600 -4.51079900 -4.38575100 H -5.07206000 -3.57973500 -3.92383000 C -4.31982000 0.84443900 0.33589000 C -6.64808200 0.41163500 -1.17266300 C -5.34578800 1.79253400 0.31411600 C -4.49780300 -0.31915900 -0.42096700 C -5.65482800 -0.56547900 -1.15697100 C -6.49781900 1.58461800 -0.44091600 H -5.24106100 2.71297900 0.87952300 H -7.27842100 2.33913500 -0.45270700 H -7.54935100 0.23995300 -1.75591200 C -3.08602900 2.57662700 2.23013800 C -3.70797700 4.82306100 3.78399500 C -2.78711800 3.86343400 1.77137400 C -3.70000700 2.42690500 3.47853600 C -4.00459000 3.54360800 4.25257200 C -3.10152800 4.98219100 2.54010700 H -2.30270600 3.98300200 0.80524600 H -3.94120000 1.43475200 3.85014900 H -4.47796900 3.41450700 5.22194000 H -2.86468700 5.97551100 2.16929900 H -3.94755900 5.69340100 4.38863900 C 0.74640300 -2.23875500 -1.76280200 C 2.84630300 -2.36116100 -3.62505800 C 1.54339300 -3.38620500 -1.86091500 C 1.01088800 -1.14776200 -2.60781500 C 2.05286600 -1.21358700 -3.53346400 C 2.58824000 -3.44763900 -2.78740400 H 1.34528600 -4.24302900 -1.22315600 H 0.34020000 -0.28145700 -2.54159100 H 2.24473100 -0.36764200 -4.18863100 H 3.19491300 -4.34641300 -2.85636900 H 3.65631000 -2.40973200 -4.34752300 H -0.47859400 0.44722300 2.80142600 H -1.80294900 -4.87136300 -0.36243100 H -0.03882000 -1.34348500 4.43519100 H -1.38927000 -6.65605000 1.28486000 O -3.48676000 -1.24064000 -0.37496400 C -5.79044800 -1.88194900 -1.87954000 C 1.61715500 0.97519600 0.98097300 H 0.88977600 1.52067600 1.57715900 H 1.09635900 0.19641000 0.41806700 O -1.44831100 0.59757200 -2.13256400 C -1.90086400 1.13930500 -3.31562200 C -3.11646700 2.06222400 -3.07291600 C -0.79815100 1.96412400 -4.02279700 C -2.33284600 0.00344900 -4.26792400 H -3.92389900 1.49457000 -2.59397100 H -2.83221400 2.87562800 -2.39102900 H -3.51075100 2.50886800 -3.99749200 H 0.06709400 1.32480100 -4.24425900 H -1.13950000 2.40755200 -4.96940100 H -0.45746400 2.77459900 -3.36832100 H -2.66530300 0.37438500 -5.24838500 H -1.49667000 -0.68917500 -4.42708700 H -3.15458300 -0.56732500 -3.82171800 H 2.88463300 2.67924600 0.79020200 H 3.34606600 1.35802600 -0.25643800 C 1.69781100 2.52951300 -1.01873900 H 2.40852600 3.23302500 -1.49987400 H 1.49624400 1.75316900 -1.77121900 C 0.37539300 3.20608900 -0.60739100 H 0.05081000 3.76336600 -1.50424800 C 0.63512200 4.30030000 0.47791400 H -0.26772600 4.91821600 0.57956200 H 0.79969500 3.85208100 1.46961300 B 1.84928400 5.21577900 0.08938500 O 3.10036100 5.15065100 0.67615100 O 1.81776300 6.12121800 -0.95126100 C 3.93269300 6.13457800 0.06210900 H 4.08729800 6.95942400 0.76730300 H 4.90484400 5.69544400 -0.17938100 C 3.14990200 6.57510200 -1.18447300 H 3.53238300 6.10390900 -2.09784100 H 3.15135900 7.65950900 -1.32585200 H -6.33294400 -2.59463400 -1.24135600 H -6.39021600 -1.75803000 -2.78722900 Br 2.74057900 -0.01000100 2.32619200 K 3.69725900 -1.29501200 -0.71986200 O 5.33108900 0.67416400 -1.32671500 C 6.18622100 1.21123400 -0.30372800 C 5.05772300 1.67950900 -2.31725200 C 6.65488400 2.57131500 -0.81347100 H 5.60613300 1.31379100 0.62354400 H 7.00449000 0.50590200 -0.13008600 C 5.47503900 3.00305400 -1.68856600 H 5.64388600 1.45730800 -3.21823400 H 3.99374300 1.63566700 -2.57112500 H 7.56123100 2.46190200 -1.41895500 H 6.86497900 3.26608400 0.00359400 H 5.74276500 3.75122700 -2.43898400 H 4.66475100 3.40381100 -1.06890700 O 4.68183400 -3.29097000 0.63868400 C 5.35049800 -3.04330000 1.87902700 C 3.98163200 -4.54601900 0.71232400 C 4.57275700 -3.84166000 2.91415600 H 6.39281700 -3.38523000 1.81289900 H 5.35175400 -1.96324200 2.05839100 C 4.22660400 -5.10220500 2.11676000 H 2.91666700 -4.35362000 0.54115700 H 4.35071400 -5.20793000 -0.07798200 H 3.66105100 -3.30331100 3.19838400 H 5.15556700 -4.04422200 3.81612800 H 3.35084200 -5.63024100 2.50212600 H 5.07458600 -5.79519500 2.11677100 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