%chk=TS-p.chk %nprocshared=8 %mem=20GB #p opt=(ts,calcfc,noeigentest,notrustupdate,tight) iop(1/8=1) freq=noraman b97d3/gen pseudo=read nosymm Scan -1 1 Al -5.87511500 2.86776700 4.55861300 O -4.31142800 2.54586800 3.39930200 O -5.35177300 4.31729500 5.60846900 N -6.53627700 4.33801300 3.00464500 O -7.65468900 2.61817300 4.90221500 O -5.66774500 0.34283100 2.62839500 C -6.34175700 5.12001900 5.99542700 C -7.12587000 5.80093600 5.02558700 C -8.23383200 6.57034600 5.38516200 C -8.56933600 6.68003500 6.72927200 C -7.81067300 6.07368000 7.72555900 C -6.70466600 5.31624800 7.34426400 C -6.65981800 5.72142600 3.59770100 H -8.84780700 7.04223800 4.62472400 H -8.08259600 6.15942000 8.77119300 C -8.75070100 3.29401100 4.66301600 C -9.76382000 3.42969800 5.64095800 C -10.91283800 4.18595400 5.43305000 C -11.07270700 4.81585000 4.20065800 C -10.11404100 4.71490000 3.19834500 C -8.96168100 3.95997800 3.42968600 H -11.64686800 4.30025100 6.22217900 H -10.24902900 5.23926500 2.25593700 C -7.85135500 3.89943300 2.42522000 C -3.60463900 3.71584000 3.16877000 C -2.37168800 4.00903900 3.76417800 C -1.71138600 5.21484900 3.53794000 C -2.30659800 6.14246300 2.69245000 C -3.53916900 5.90476000 2.09944200 C -4.18983900 4.69366900 2.34994600 H -0.74770300 5.40409600 3.99463200 H -3.99507100 6.64859000 1.45391200 C -5.57862000 4.42661600 1.85332200 C -6.32157200 -0.75822900 2.31144400 C -7.74232400 -0.84053000 2.35613800 C -8.46591100 -1.99078900 2.04964800 C -7.77390000 -3.12753700 1.65236700 C -6.39059700 -3.11550400 1.55514000 C -5.67384000 -1.95892700 1.88611700 H -1.96180000 -2.12934100 0.42269900 H -9.54814400 -1.98123900 2.11157100 H -5.85942000 -4.00385200 1.22356300 H -5.23009400 -0.77677700 -0.17771100 Al -3.91426700 0.95244500 2.16020900 H -1.78312700 -1.39826700 2.02926000 O -2.19752100 1.60269100 1.74578700 N -3.55117700 -0.88660100 1.05934400 O -4.59262400 1.77137100 0.55497500 H -7.70055900 2.87990400 2.05586900 C -1.28349800 1.20473000 0.90071200 C -1.18620100 -0.13797500 0.43229600 C -0.19820000 -0.52733300 -0.47739500 C 0.72749400 0.40076800 -0.93539100 C 0.67889100 1.72858800 -0.52249300 C -0.31724700 2.10347500 0.37396900 C -2.08794200 -1.19851200 0.99887000 H -0.15126900 -1.55683100 -0.82316200 H 1.38318700 2.46279400 -0.89696300 C -3.99326700 1.63623300 -0.61515600 C -3.61124000 2.71540900 -1.44850300 C -2.90176500 2.55171000 -2.63682000 C -2.58674300 1.26217300 -3.05065300 C -2.98501400 0.15375100 -2.31497400 C -3.68234900 0.34204200 -1.12174600 H -2.59534800 3.41776400 -3.21230400 H -2.73017300 -0.84759200 -2.65013000 C -4.14540800 -0.83248100 -0.31541500 H -3.91655500 -1.77612100 -0.83513400 H -5.65441700 6.15063200 3.56105000 H -7.31233100 6.31858700 2.94484600 H -8.08856900 4.54436900 1.56507700 C -4.17748900 -2.02807000 1.80098500 H -3.88838600 -2.96555300 1.30014900 H -3.73634600 -2.03398200 2.80013000 H -5.60617200 3.48167500 1.30594900 H -5.90748000 5.22822400 1.17791200 O -3.19660900 -0.02681300 3.65528400 C -2.34841300 -0.50626000 4.46163300 O -2.61419400 -0.99960300 5.58155300 O -1.07011400 -0.48580300 3.98304900 C 0.03484100 -0.95345400 4.82062200 C 0.79355600 -1.91414000 3.89857500 H 0.13536000 -2.71909100 3.56621800 C 0.86376600 0.26446200 5.22836800 H 0.22223100 0.94204700 5.80197200 H 1.65886900 -0.07810800 5.90400200 O -5.56888800 1.54584300 5.82416900 C -4.68564700 -0.26751500 5.92179900 C -4.30123900 1.11322400 6.28579200 C 1.46922400 0.97327900 4.00633800 H 0.65954700 1.38189800 3.39045500 H 2.07847800 1.82375600 4.33833000 C 1.49100000 -1.21779300 2.74066800 H 0.68916200 -0.87177200 2.07262100 H 2.09207100 -1.93311600 2.16831200 C 2.31643600 0.00260200 3.16878900 H 2.69404900 0.50584600 2.27009400 H -0.38445700 -1.47546400 5.68262900 H 3.18983600 -0.32981000 3.74898700 H -3.47517500 1.51107500 5.70075900 H -4.83486800 -0.45212900 4.86947900 C -4.08964500 1.33593700 7.77540500 H -3.94025300 2.40601800 7.94690700 H -3.14764400 0.82834800 8.03154000 C -5.28119000 -1.14107200 6.96366100 H -5.88240000 -1.93986000 6.51568400 H -4.43643000 -1.61289300 7.49072900 C -5.25590100 0.80488300 8.64725200 C -6.10296900 -0.29574800 7.96845700 H -4.84124100 0.42378100 9.59128600 H -5.91923700 1.63645700 8.90286700 H -6.92605800 0.16760600 7.41751400 H -6.53316400 -0.96972100 8.72036200 C -9.82978184 7.46912997 7.12952867 H -9.56987738 8.21336667 7.85303500 H -10.24407671 7.94247922 6.26396513 H -10.55115540 6.79981104 7.54968621 C -12.32833291 5.67363700 3.95733715 H -12.96778942 5.17908323 3.25632935 H -12.85063506 5.81142356 4.88097958 H -12.03898927 6.62639886 3.56564200 C -9.55206751 2.77114108 7.01684450 H -10.39582028 2.97375258 7.64288751 H -9.44524544 1.71366059 6.89345878 H -8.66801012 3.16844154 7.47015992 C -8.57411173 0.39175069 2.75765197 H -8.15826681 0.83051072 3.64052378 H -8.55825745 1.10733408 1.96229730 H -9.58374118 0.09360190 2.94910872 C -8.55624312 -4.40551441 1.29696161 H -9.34018311 -4.55368879 2.00997104 H -8.97809809 -4.30502716 0.31877926 H -7.89402397 -5.24577226 1.31519712 C -1.76782632 1.06426005 -4.33976352 H -2.39112491 1.24755619 -5.18994079 H -0.94418294 1.74723305 -4.34747432 H -1.39918378 0.06047998 -4.37755575 C -1.67463464 3.00656299 4.70266533 H -1.95761453 3.20912810 5.71449030 H -1.96830562 2.01104573 4.44266006 H -0.61366765 3.10298992 4.60291122 C -0.38621109 3.58433341 0.79098497 H 0.51959794 3.85653708 1.29130004 H -0.51026299 4.19451037 -0.07918467 H -1.21588484 3.73086045 1.45058431 C -1.57170971 7.46498715 2.40527569 H -1.41163184 7.99070847 3.32336728 H -0.62873676 7.25630544 1.94467395 H -2.16415658 8.06684380 1.74825570 C -5.87400058 4.64856853 8.45592901 H -6.26823600 3.67496974 8.65985013 H -4.85622975 4.56170143 8.13734361 H -5.92038559 5.24512748 9.34298360 C -3.95599933 4.16155779 -1.04676344 H -3.42584038 4.84326070 -1.67851705 H -5.00863151 4.32039273 -1.15463815 H -3.67306656 4.32581121 -0.02800445 C 1.82313195 -0.04331126 -1.92229074 H 1.91057720 0.67903813 -2.70680632 H 2.75684798 -0.12392262 -1.40598058 H 1.56322526 -0.99359777 -2.33978812 Cl 2.26744900 -3.08276800 5.15310900 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