%chk=LO-FCa-trans-trans-solv.chk %nprocshared=8 %mem=22GB #p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm LO-FCa-trans-trans-solv -1 1 O -2.72931100 7.14751700 -1.42844900 C -2.06777800 8.29183100 -1.37032300 O -1.02900100 8.53744600 -0.79111600 Al 1.23393400 4.01106100 0.09735600 N 3.16594700 3.38430900 1.03891300 O 1.32712600 5.49664800 1.19447900 O 2.17278900 4.11958300 -1.49111300 O -0.40502400 4.38391500 -0.59532100 O 0.58199100 2.40039700 0.70650600 C 2.14364200 5.96848200 2.13080600 C 2.12303000 7.35764600 2.44110100 C 2.99129700 7.85218800 3.41730600 C 3.89942100 7.03427400 4.11026300 C 3.91736500 5.67455900 3.78483400 C 3.05600700 5.13448700 2.82204000 H 2.96621800 8.92163500 3.63813900 H 4.62203600 5.00913600 4.28786200 C 1.01526200 1.34598300 1.37969300 C 2.39061500 1.04879100 1.51719500 C 2.79618900 -0.06000200 2.27082500 C 1.87190200 -0.91263300 2.88325100 C 0.50651100 -0.61234800 2.72730400 C 0.06106200 0.49040300 1.99717800 C 4.29340000 4.15543800 0.43386200 H 3.86468200 -0.25964000 2.37595800 H -0.23615400 -1.25849600 3.20087500 C 3.41164100 3.86918400 -1.90504800 C 4.51367000 3.84016700 -1.01744600 C 5.79591000 3.53918800 -1.49416700 C 6.03748000 3.28088400 -2.84672600 C 4.93678700 3.32129000 -3.71958600 C 3.64038000 3.60506400 -3.28452400 C 3.09211200 3.66676600 2.50520000 H 6.62405400 3.50830500 -0.78311200 H 5.09363800 3.11292600 -4.78031400 C 3.39519100 1.92313400 0.82264900 H 3.36650600 1.76056800 -0.26166600 H 4.41431500 1.66830500 1.16214000 H 3.95626300 3.19579900 3.00424300 H 4.05508300 5.21673200 0.56648900 H 5.21431900 3.95592400 1.00864700 H 2.19182600 3.16190600 2.87494600 C -2.19828800 5.91351400 -0.73056800 C -0.78998800 5.53319700 -1.27648900 C -3.20686800 4.83662700 -1.13231600 H -0.11152700 6.37423700 -1.07106100 C -0.83158100 5.32043000 -2.80187300 H 0.15952900 4.97220700 -3.10378300 H -1.00340800 6.29519100 -3.28592500 C -1.92033600 4.34238400 -3.33225000 H -2.88116200 3.92693200 -0.62107900 C -3.28318800 4.62091700 -2.65089500 H -4.19822500 5.10702700 -0.74122700 H -3.98477900 3.80500100 -2.87558500 H -3.70446500 5.53013300 -3.09976700 O -2.77389700 9.18876100 -2.11882300 C -2.36677000 10.58915700 -2.20772300 C -0.99898700 10.79936700 -2.91663600 C -2.52062700 11.37616700 -0.89461600 H -3.12646400 10.94878800 -2.90462400 C 0.20370800 11.00648200 -2.00384600 C -1.27222000 11.44760200 0.01027800 H -3.37135700 10.95552400 -0.34446900 H -2.80075900 12.39495500 -1.19227000 C -0.06349200 11.93457000 -0.81450200 H 1.03942700 11.37783000 -2.60915000 H 0.47363900 10.01298400 -1.62925700 H -1.04416100 10.43619400 0.35225900 H -0.23691300 12.95444500 -1.18190900 H 0.82570300 11.96297800 -0.17180100 C 1.17061300 8.25860300 1.70304000 H 1.21354100 8.08705400 0.62281600 H 0.13066400 8.05380100 1.98977000 H 1.38099800 9.31509700 1.91094000 C 2.47371700 3.63259400 -4.23462300 H 1.63850000 3.03046600 -3.85893200 H 2.08107400 4.65321800 -4.34638300 H 2.76320500 3.26593300 -5.22742700 C 4.81010000 7.60514200 5.17380400 H 5.25172500 8.56009100 4.85627700 H 4.27016800 7.79677100 6.11434200 H 5.63244900 6.91567200 5.40334200 C -1.39988800 0.82185000 1.84126000 H -1.60577100 1.84300800 2.18840900 H -1.69490600 0.80183800 0.78398600 H -2.02878500 0.11792600 2.40043800 C 2.31535500 -2.11949600 3.67923300 H 1.85242500 -2.13999500 4.67660700 H 2.04243600 -3.06151300 3.17902300 H 3.40384600 -2.12386400 3.81720500 C 7.42777200 2.97996500 -3.35949500 H 7.43438600 2.09811100 -4.01594900 H 7.83817300 3.81855500 -3.94323700 H 8.12145100 2.78565400 -2.53179800 Cl -1.26815700 12.52624500 -3.81522400 C -2.19812900 6.15398900 0.77202700 H -1.87531600 5.23067000 1.25904300 H -1.49171500 6.94052600 1.04064700 H -3.20583600 6.42280000 1.11600100 C -0.73995600 9.80320100 -4.03053100 H -0.52204500 8.82331500 -3.58968500 H -1.60743400 9.70527400 -4.68965900 H 0.12791300 10.11567000 -4.61951000 C -1.51441800 12.30140600 1.24258400 C -1.40596200 11.76454800 2.46718200 H -1.15210600 10.71464500 2.60399200 H -1.56268400 12.35928300 3.36723200 C -1.86234200 13.75925000 1.05303900 H -2.80457300 13.87957800 0.50019900 H -1.96874600 14.26798500 2.01761500 H -1.09077100 14.28284300 0.47229100 H -2.05019500 4.59745600 -4.39416700 C -1.50337500 2.87233200 -3.33857300 C -0.99414300 2.34549000 -4.46490000 H -0.86440600 2.94245100 -5.36804800 H -0.66142900 1.30860400 -4.50854500 C -1.67057200 2.02931200 -2.10180000 H -1.14237200 2.48740800 -1.25832800 H -2.73293200 1.95264800 -1.82393500 H -1.29123500 1.01385000 -2.26718800 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560