%chk=TS3a-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

TS3a-trans-solv

-1 1
 Al                -5.05943000    7.17441100   -3.10381500
 N                 -6.81006400    7.22035800   -1.83278300
 O                 -4.04218700    7.58593500   -1.64077700
 O                 -5.58141900    5.49861100   -3.62408800
 O                 -3.45806300    6.85443500   -4.08213800
 O                 -5.74664700    8.51540400   -4.12704300
 C                 -4.25581800    7.83687700   -0.34438800
 C                 -3.16071700    7.81920900    0.55893100
 C                 -3.40827100    7.96095200    1.92559600
 C                 -4.69883500    8.13948800    2.44738200
 C                 -5.75766600    8.22062100    1.53751900
 C                 -5.55078900    8.09944900    0.15690200
 H                 -2.56313200    7.89738600    2.61220900
 H                 -6.77249700    8.38896100    1.90321600
 C                 -6.85065100    9.25881700   -4.03840200
 C                 -7.99983600    8.83597500   -3.32818300
 C                 -9.11793100    9.67644500   -3.24598800
 C                 -9.14941700   10.92815500   -3.86839500
 C                 -8.00307100   11.33102100   -4.57422200
 C                 -6.86254200   10.53129100   -4.66834700
 C                 -6.92559300    5.89589200   -1.13729800
 H                 -9.98638400    9.33631200   -2.67879900
 H                 -7.99402400   12.30972100   -5.05815000
 C                 -6.54487100    4.64702200   -3.28625500
 C                 -7.24821800    4.75925500   -2.06522800
 C                 -8.24010100    3.82627900   -1.74050600
 C                 -8.55944800    2.76505200   -2.59459400
 C                 -7.88240600    2.69307200   -3.82365000
 C                 -6.89882400    3.61384000   -4.19438800
 C                 -6.68509100    8.30175000   -0.80548000
 H                 -8.77399100    3.93461100   -0.79458300
 H                 -8.14078000    1.89797300   -4.52566500
 C                 -8.01841500    7.47947600   -2.67811200
 H                 -8.04846000    6.68822000   -3.43501200
 H                 -8.92045400    7.36893700   -2.05424300
 H                 -7.63922200    8.37792300   -0.25770800
 H                 -5.96749500    5.73332400   -0.63146100
 H                 -7.69653200    5.97374500   -0.35368800
 H                 -6.55496100    9.23963900   -1.35898700
 C                 -2.36503500    7.48540400   -4.23827400
 O                 -1.25213700    6.96115600   -4.42016000
 Al                 0.60328900    4.26091400   -0.19214900
 N                  1.40750700    4.60675500    1.79083000
 O                  1.37650100    5.86922100   -0.69039700
 O                  1.65919200    2.77951300   -0.32404200
 O                 -0.16810300    3.90509800   -1.87183500
 O                 -1.06803900    4.17309500    0.59800000
 C                  2.05378700    6.83392800   -0.05554300
 C                  2.93348500    7.68297400   -0.78225200
 C                  3.58820900    8.72262600   -0.11301200
 C                  3.44864700    8.94750900    1.26400400
 C                  2.65354400    8.04730200    1.97940400
 H                  4.25032200    9.37023500   -0.69042900
 H                  2.56557500    8.14899900    3.06253200
 C                 -1.56073600    4.23931400    1.84101400
 C                 -0.72876500    4.07657600    2.97395200
 C                 -1.24510800    4.23068100    4.26580300
 C                 -2.59599000    4.51666700    4.48424800
 C                 -3.42102100    4.62362700    3.35483100
 C                 -2.94499100    4.48311200    2.04763100
 C                  2.87302900    4.30171700    1.79925300
 H                 -0.56920900    4.12289500    5.11631000
 H                 -4.48237800    4.83499100    3.49088500
 C                  2.54864400    2.18328200    0.46625500
 C                  3.17489500    2.84953500    1.54572400
 C                  4.08531300    2.15965500    2.35711400
 C                  4.41877600    0.82239800    2.11985400
 C                  3.79037600    0.17619100    1.04085300
 C                  2.86521200    0.82104700    0.21801800
 C                  1.16425900    6.03655900    2.16545700
 H                  4.54457800    2.68854000    3.19448100
 H                  4.02342000   -0.87177400    0.84127600
 C                  0.71328500    3.71664000    2.77362900
 H                  0.81249000    2.69270800    2.39443100
 H                  1.25258400    3.76252600    3.73384300
 H                  1.39641700    6.16744100    3.23452600
 H                  3.33124200    4.93243200    1.02929300
 H                  3.29521000    4.61348700    2.76881500
 H                  0.08976100    6.21153100    2.04709800
 C                 -1.14255700    4.78917500   -2.40431900
 C                 -3.00465400    3.27638700   -3.50292600
 H                 -1.12079900    5.77451400   -1.92643400
 C                 -0.44579200    4.82533800   -3.72346300
 C                 -0.92734200    3.92367500   -4.79663900
 C                 -2.45255100    3.79148800   -4.85286500
 H                 -0.49579900    2.93885000   -4.53422500
 H                 -2.72027700    3.11050900   -5.67119500
 H                 -2.89701000    4.76913200   -5.06022200
 O                 -2.53096500    8.84373200   -4.15110600
 C                 -1.67923800    9.90759100   -4.66369600
 C                 -0.18059500    9.81478800   -4.28787700
 H                 -2.07920700   10.75742600   -4.10404600
 C                 -1.11110800    9.30829900   -7.13574700
 C                  0.68023000    9.07203000   -5.29859300
 C                  0.38590000    9.42970000   -6.75927100
 H                  0.45728300    8.01584600   -5.12859500
 H                  0.69056200   10.46902100   -6.93637700
 H                  1.00446700    8.80619100   -7.41490600
 C                 -6.23421100    3.57062700   -5.54561500
 H                 -6.37342800    4.52301200   -6.07455000
 H                 -5.15193300    3.43042500   -5.45714100
 H                 -6.64384100    2.75890100   -6.15852900
 C                 -9.58777300    1.72630300   -2.20907600
 H                -10.18807300    1.41383100   -3.07415800
 H                 -9.11399600    0.82113500   -1.79919000
 H                -10.27437300    2.11003100   -1.44390800
 C                -10.37332900   11.81321900   -3.80063400
 H                -10.10197600   12.86125100   -3.61357300
 H                -10.94426500   11.79006400   -4.74164300
 H                -11.05028900   11.49399200   -2.99846400
 C                 -4.92130600    8.22789200    3.93943300
 H                 -4.58178000    7.31211000    4.44321400
 H                 -4.36445100    9.06563500    4.38375500
 H                 -5.98317200    8.36951600    4.17604400
 C                 -1.76515000    7.58922600    0.04685000
 H                 -1.52028700    6.52041600    0.05905700
 H                 -1.67079400    7.93636400   -0.98406500
 H                 -1.02098100    8.10399600    0.66588100
 C                 -5.62852100   10.97763500   -5.40577900
 H                 -4.74637400   10.90831000   -4.75831900
 H                 -5.42898900   10.32077200   -6.26372000
 H                 -5.73119000   12.00699700   -5.76933900
 C                  3.21010100    7.43255300   -2.24184500
 H                  3.40352600    6.36837200   -2.42256600
 H                  2.36378100    7.71431400   -2.87754400
 H                  4.08178500    8.01015600   -2.57181400
 C                  2.17036400    0.12138400   -0.92043100
 H                  1.08263500    0.11471500   -0.76931500
 H                  2.33533500    0.65401600   -1.86598400
 H                  2.52149900   -0.91245000   -1.02419700
 C                  4.13430100   10.11043200    1.94265900
 H                  5.11299900   10.31832400    1.49045800
 H                  3.53734600   11.03160000    1.86280900
 H                  4.29018700    9.91360100    3.01096900
 C                 -3.89255700    4.56713000    0.88409600
 H                 -3.50863100    5.22226500    0.10097900
 H                 -4.04552700    3.57947000    0.42719700
 H                 -4.86301800    4.95337000    1.21250700
 C                 -3.14213200    4.73939400    5.87607900
 H                 -3.18310700    5.81044800    6.12806200
 H                 -4.16264300    4.34630100    5.97402700
 H                 -2.51761900    4.24915900    6.63379200
 C                  5.42992200    0.09670700    2.97833400
 H                  5.08824900   -0.91578800    3.23393200
 H                  6.39794100   -0.00922700    2.46470200
 H                  5.61404000    0.63505300    3.91644300
 C                  0.91478000    5.40251300   -3.83555000
 H                  1.15814000    5.99861700   -2.96078200
 H                  1.63830800    4.57881600   -3.90681600
 H                  0.98967200    5.98510100   -4.75871200
 H                 -0.48293800    4.21663900   -5.75521500
 C                 -2.56418700    4.22458800   -2.36778700
 H                 -3.24456900    5.07669700   -2.38394200
 H                 -2.66433100    3.73313900   -1.39945700
 H                  1.73749100    9.24132900   -5.06161900
 C                 -1.92486600   10.17480800   -6.15697000
 H                 -1.64700800   11.22230700   -6.32561100
 H                 -2.99868900   10.10157000   -6.34184600
 C                  0.05768300    9.41824700   -2.84592000
 H                 -0.59428800    9.97952100   -2.17042900
 H                 -0.15814300    8.35150500   -2.73495200
 H                  1.09772600    9.59763900   -2.56104300
 Cl                 0.39143100   11.69809800   -4.39152000
 C                  1.96726100    7.00451900    1.34721000
 C                 -2.72238300    1.79213100   -3.32093000
 C                 -1.71325200    1.29662500   -2.58845500
 C                 -3.69430400    0.88625000   -4.04409700
 H                 -1.56954900    0.21788000   -2.50688300
 H                 -1.02030400    1.94479200   -2.05821000
 H                 -4.71410300    1.03067500   -3.65748000
 H                 -3.73887100    1.11583900   -5.11912900
 H                 -3.42363500   -0.17021800   -3.93187400
 H                 -4.09464200    3.37891000   -3.55685900
 C                 -1.64181500    7.88363500   -7.33116200
 C                 -2.93099400    7.55566100   -7.16640500
 C                 -0.65798900    6.84837500   -7.81920800
 H                 -3.67923300    8.23960800   -6.77894300
 H                 -3.27234900    6.53947200   -7.35356700
 H                 -0.13040600    7.18421300   -8.72501000
 H                  0.10734500    6.64432600   -7.05834500
 H                 -1.16651100    5.90537200   -8.04640300
 H                 -1.20554300    9.78265300   -8.12859400
   
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        


