%nprocshared=8 %mem=7gb %chk=smd-s2-c6-ts4-2fgvo.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu -1.01229700 1.23273200 -0.21113200 C 1.01715000 0.85363300 3.18545200 P -0.87862400 -2.07292800 -0.34214500 P -3.20296700 1.17297200 0.58352500 C -3.65677500 0.08309100 2.00165300 C -4.19509400 -1.51725100 4.24255300 C -2.92044200 0.23757100 3.18370600 C -4.66243500 -0.88541800 1.95725700 C -4.92387700 -1.68563600 3.06829600 C -3.19262600 -0.54918000 4.29885400 H -5.25437900 -1.01952600 1.05781300 H -5.70480600 -2.43879000 3.01482400 H -4.40764700 -2.13457500 5.11091200 C -1.29063000 -3.52861800 0.73980000 C -2.03426000 -5.60185100 2.48347000 C -1.19205300 -4.86938400 0.34210800 C -1.78882400 -3.24741400 2.01650900 C -2.15646400 -4.27527200 2.88494100 C -1.55390600 -5.89729600 1.20690500 H -1.89867200 -2.21389100 2.33439300 H -2.54391100 -4.03349500 3.87046100 H -2.31983500 -6.40484100 3.15729200 C -1.81861300 -2.57746700 -1.85570800 C -3.37709700 -3.24792600 -4.09263200 C -1.32460000 -3.43015500 -2.84563600 C -3.11372000 -2.08337000 -2.01720100 C -3.91084200 -2.41678700 -3.11096000 C -2.09011800 -3.75878800 -3.96167700 H -0.31973600 -3.83154200 -2.75538400 H -1.68234900 -4.41425100 -4.72554000 H -3.98233800 -3.49909200 -4.96028200 C -4.54370900 0.87675800 -0.65342400 C -6.31113300 0.45117400 -2.79584400 C -5.50045600 1.83673200 -0.99777000 C -4.51284100 -0.30236400 -1.40638200 C -5.38942900 -0.53890700 -2.46455900 C -6.37357700 1.63152500 -2.06281300 H -5.55576900 2.76691100 -0.44215000 H -7.10135700 2.39518200 -2.31956500 H -6.98995700 0.28482600 -3.62853400 C -3.68878200 2.83267400 1.23178200 C -4.35494600 5.42274800 2.06706600 C -3.06690900 3.94720300 0.65942200 C -4.65345900 3.03073400 2.22537800 C -4.97954700 4.31843900 2.64465600 C -3.40000600 5.23570200 1.06983100 H -2.31466800 3.80005500 -0.11136100 H -5.15429900 2.17784900 2.67486300 H -5.72715500 4.45871100 3.42049300 H -2.90719100 6.09090600 0.61604000 H -4.61064300 6.42650400 2.39493600 C 0.83953600 -2.45209000 -0.93392000 C 3.36817900 -2.88340100 -2.08029600 C 1.67331400 -3.46746000 -0.45259500 C 1.31238000 -1.60869200 -1.95453300 C 2.55751000 -1.83885200 -2.53401600 C 2.93343500 -3.68036500 -1.02128800 H 1.34152800 -4.11716700 0.35193300 H 0.65924200 -0.78737000 -2.27563900 H 2.90151900 -1.19974400 -3.34206100 H 3.56358800 -4.48316300 -0.64749600 H 4.33552100 -3.06463900 -2.54087600 H -2.13423400 0.98707700 3.23258900 H -0.83383600 -5.11339000 -0.65462600 H -2.62089600 -0.40691500 5.21175200 H -1.46662500 -6.93107600 0.88386900 O -3.59819400 -1.25344700 -1.03575000 C -5.31086100 -1.86211000 -3.18286800 C 0.39006200 -0.51508900 2.91788400 H -0.24295300 -0.79782600 3.76626200 H -0.27318800 -0.43829200 2.04430000 C 1.31726900 -1.66438500 2.58523100 H 0.78649000 -2.61516100 2.55918400 H 1.79919500 -1.52131000 1.62125800 O -0.99474400 0.44765700 -2.12086100 C -1.15215200 1.18567800 -3.26965300 C -1.97151800 2.47328500 -3.02147200 C 0.21759400 1.61085300 -3.85354200 C -1.89193200 0.34297300 -4.33293300 H -2.95180700 2.21747200 -2.60092700 H -1.44691000 3.11313300 -2.29907500 H -2.13436200 3.05777600 -3.93905100 H 0.83104400 0.72354500 -4.05925200 H 0.12574600 2.18097000 -4.78952800 H 0.75372300 2.23368900 -3.12639400 H -1.97246100 0.85167600 -5.30490200 H -1.36958500 -0.61088400 -4.48056100 H -2.90553300 0.11443000 -3.98322100 H 0.20580200 1.58975100 3.15389700 H 1.41337300 0.86843900 4.20933700 C 1.86971800 1.38553200 0.73945700 H 2.83029700 1.73161000 0.30539900 H 1.69725400 0.37452400 0.33209100 C 0.69101700 2.26544600 0.27402400 H 0.91827400 2.48854900 -0.78560700 C 0.66099800 3.64893600 0.99849600 H -0.21408900 4.20751100 0.64090400 H 0.49943600 3.51594400 2.07757800 B 1.92377900 4.54000500 0.74013900 O 3.09897400 4.50603000 1.46770600 O 1.98726600 5.45996900 -0.28924900 C 3.94969200 5.55178100 0.99642800 H 3.98650300 6.34401600 1.75274700 H 4.96191300 5.16513000 0.84811400 C 3.29445400 6.02897000 -0.31106000 H 3.82699200 5.66947600 -1.19868300 H 3.21713300 7.11824300 -0.37100300 H -6.01186100 -2.57142100 -2.71862900 H -5.62469300 -1.74961300 -4.22579800 Br 2.80376500 -1.95542200 3.87502600 K 4.01673000 -0.86975100 0.22563000 C 2.14348600 1.30044700 2.24987000 H 2.47833400 2.28882300 2.58473200 H 3.01119100 0.64278800 2.42590600 O 4.50724100 0.77975600 -1.74539300 C 3.45651800 1.46756500 -2.43625500 C 5.60607600 1.67771400 -1.64079600 C 3.68626400 2.97428800 -2.20483400 H 3.49866000 1.21412000 -3.50312300 H 2.50814800 1.10881700 -2.03101000 C 4.96094600 3.02448600 -1.34133500 H 6.27018800 1.30552300 -0.85608100 H 6.16227100 1.70458300 -2.59042200 H 2.83188900 3.43826500 -1.70624200 H 3.83751500 3.48911600 -3.15792400 H 4.70157600 3.08445000 -0.27925100 H 5.61377500 3.86622100 -1.58850000 O 6.54959300 -1.35304200 -0.15830200 C 7.72256500 -0.98530100 0.58404000 C 6.89433500 -1.62183400 -1.52610400 C 8.90748500 -1.26395700 -0.33677000 H 7.65788000 0.08067300 0.84021400 H 7.74638300 -1.56547700 1.51121500 C 8.28924500 -1.04097600 -1.71935100 H 6.88927100 -2.70759200 -1.69026700 H 6.13493900 -1.16176100 -2.16570100 H 9.23851100 -2.30280600 -0.23050200 H 9.75551400 -0.60676300 -0.12843100 H 8.83621700 -1.53525000 -2.52610300 H 8.22819200 0.03008000 -1.94331000 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