%chk=TS2.chk %nprocshared=8 %mem=26GB #p opt=(ts,calcfc,noeigentest,notrustupdate,tight) iop(1/8=1) freq=noraman b97d3/gen nosymm pseudo=read Scan -1 1 Al -5.54838100 2.56678900 4.64867000 O -4.10897500 2.57972000 3.31564400 O -5.19033400 4.00794500 5.74859500 N -6.44927000 4.10071000 3.15510400 O -7.32012400 2.18756300 5.05471900 O -5.36516200 0.33463100 2.48762600 C -6.22168400 4.72024700 6.19684200 C -7.10017400 5.37232200 5.29031400 C -8.25313800 6.02548000 5.73250700 C -8.53326100 6.05417800 7.09321800 C -7.67327500 5.49046800 8.03020000 C -6.52552100 4.84792400 7.56923100 C -6.70089100 5.41792800 3.83965700 H -8.94064000 6.47096400 5.02018400 H -7.89659100 5.51943500 9.09034600 C -8.48523100 2.77667700 4.86136400 C -9.49135900 2.83654800 5.85703400 C -10.71239900 3.47955800 5.67079600 C -10.96325500 4.08351100 4.44456900 C -10.01309600 4.07436900 3.43102700 C -8.79066100 3.43275500 3.63951900 H -11.43133600 3.52949800 6.47999500 H -10.20773600 4.58555900 2.49214400 C -7.71356800 3.52275000 2.60492000 C -3.51022700 3.81693300 3.14113500 C -2.29442600 4.18320200 3.72842300 C -1.74658600 5.44981900 3.53038800 C -2.44292400 6.35479100 2.73712600 C -3.67274700 6.04283800 2.17124500 C -4.20815200 4.77112000 2.39204100 H -0.79264400 5.70790500 3.97415200 H -4.21320000 6.77309300 1.57731400 C -5.58926200 4.38860900 1.95966800 C -5.90787900 -0.79438200 2.05453400 C -7.30810900 -1.02097900 2.05306400 C -7.89716600 -2.20964500 1.62663300 C -7.07711500 -3.22957600 1.16350500 C -5.69821600 -3.07871600 1.14140400 C -5.12231800 -1.89012900 1.59786400 H -1.23228100 -1.73513800 0.81702500 H -8.97486800 -2.32182600 1.65660500 H -5.06444800 -3.89211600 0.79955600 H -4.46145000 -0.84676100 -0.43934700 Al -3.77140700 1.17413600 1.97659000 H -1.35041400 -0.77201400 2.30663100 O -2.09293000 1.93502200 1.71311200 N -3.01982600 -0.61570100 1.05204700 O -4.50678700 1.83049100 0.37855100 H -7.45219700 2.53988000 2.20272300 C -1.13044500 1.66932600 0.85700200 C -0.74711300 0.33425600 0.56886600 C 0.26925600 0.03725600 -0.34058300 C 0.91597100 1.07704000 -0.99893200 C 0.55569000 2.40440800 -0.78594000 C -0.45418900 2.68013900 0.13278600 C -1.52960700 -0.75844500 1.22780500 H 0.53335600 -0.99530200 -0.55451900 H 1.03015500 3.20986800 -1.33471400 C -3.81280500 1.82396800 -0.75105800 C -3.68462000 2.95290900 -1.58915300 C -2.88213400 2.96689300 -2.72693200 C -2.20455400 1.80129600 -3.06786300 C -2.33762700 0.63679100 -2.32090900 C -3.14047800 0.64495100 -1.17814100 H -2.77625000 3.87267200 -3.31255600 H -1.79923100 -0.26066200 -2.60957000 C -3.38834100 -0.62837300 -0.41173900 H -2.86048300 -1.46741700 -0.88831600 H -5.75262900 5.96169800 3.78501600 H -7.44775400 5.97829000 3.25732300 H -8.06032600 4.15032400 1.76875300 C -3.63011400 -1.82256700 1.70400300 H -3.18921800 -2.72273400 1.24986000 H -3.33664700 -1.80150400 2.75727600 H -5.56116600 3.49822000 1.32838800 H -6.05079400 5.19831400 1.37647000 O -4.80101600 1.08191400 5.38246400 C -5.32029100 0.13495100 6.29694500 C -6.33682000 -0.79572700 5.59368300 H -4.47726500 -0.47295000 6.64100600 C -7.66564300 -0.94304700 6.29606800 H -8.29658300 -1.68392900 5.79303100 H -8.14738000 0.03223200 6.14700100 C -5.91289400 0.74948000 7.56905200 H -5.11737900 1.31057500 8.06857200 H -6.69906500 1.46002900 7.31487500 C -7.54775600 -1.22917900 7.79871600 C -6.45122000 -0.36157300 8.48239600 H -7.32171400 -2.29374600 7.94301500 H -8.52584800 -1.04562500 8.26125200 H -6.83894800 0.08287600 9.40775300 Cl -10.06824500 6.81048900 7.66186900 Cl -5.41788500 4.13429800 8.77943100 Cl -12.52790500 4.93755600 4.18720200 Cl -9.19133400 2.15600800 7.48760900 Cl 2.21753200 0.69910700 -2.18473900 Cl -0.95867300 4.37717500 0.34696500 Cl -4.56175800 4.46158200 -1.18092600 Cl -1.11296200 1.81458900 -4.49859000 Cl -1.72467400 7.97540200 2.44042100 Cl -1.39714100 3.05947100 4.77082400 Cl -7.81520700 -4.76764700 0.59071100 Cl -8.42787800 0.23520700 2.65454200 H -5.61042600 -1.00753200 8.77570800 H -6.45105900 -0.50093300 4.55721700 C -2.67675800 0.26600700 5.00101200 O -2.29810600 0.21317500 6.10119500 O -2.77868700 0.14645300 3.82814800 Cl -5.39643500 -2.87017200 5.27420600 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