%chk=Dec-TS-Solv.chk
%nprocshared=4
%mem=3GB
#p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm

IC-p-solv

-1 1
 Al                -5.52260600    2.86947200    4.65190600
 O                 -4.40559800    2.63219100    3.10113200
 O                 -5.07746800    4.47527000    5.41630000
 N                 -6.64861500    4.37467900    3.00293600
 O                 -7.23684000    2.49143400    5.13069300
 O                 -5.65870400    0.31122100    2.77255900
 C                 -6.08500700    5.21311000    5.91753100
 C                 -7.00881600    5.84145300    5.05229400
 C                 -8.08946900    6.54868500    5.58483700
 C                 -8.29045300    6.64530200    6.96640100
 C                 -7.35056300    6.03634200    7.81238000
 C                 -6.25218000    5.32415300    7.31780200
 C                 -6.76545400    5.75649200    3.56772800
 H                 -8.81751100    6.98899200    4.90305000
 H                 -7.49680200    6.08853000    8.89343200
 C                 -8.41250300    3.13499600    5.08980100
 C                 -9.21718400    3.19023700    6.25420000
 C                -10.44281300    3.85958900    6.19963900
 C                -10.91542700    4.48038400    5.03448700
 C                -10.10700900    4.41239700    3.89577800
 C                 -8.87293500    3.75573500    3.90852600
 H                -11.04292500    3.91441800    7.11003500
 H                -10.42565600    4.90725700    2.97648500
 C                 -7.97769900    3.78461700    2.70666500
 C                 -3.75959900    3.84216900    2.79995900
 C                 -2.54872200    4.19095600    3.41639300
 C                 -1.99770800    5.43986700    3.10504800
 C                 -2.61308500    6.33820800    2.22198600
 C                 -3.86465400    5.99137500    1.70162200
 C                 -4.45550900    4.75923400    2.00845700
 H                 -1.05068700    5.71626600    3.57019200
 H                 -4.41111000    6.69782900    1.07595000
 C                 -5.89195800    4.44229800    1.71703000
 C                 -6.39082700   -0.77236300    2.43150900
 C                 -7.79994300   -0.80505900    2.62267700
 C                 -8.52140500   -1.94095300    2.23395200
 C                 -7.92902900   -3.06895100    1.65452900
 C                 -6.54147400   -3.04037400    1.50462800
 C                 -5.77916800   -1.93498600    1.90127800
 H                 -1.95511900   -2.22206700    0.83259300
 H                 -9.60154200   -1.93222900    2.39312000
 H                 -6.02320600   -3.90512000    1.08591300
 H                 -5.13033200   -1.03715900   -0.28169700
 Al                -4.18519200    1.05235800    1.92670100
 H                 -1.95539300   -1.27626700    2.34310300
 O                 -2.40302200    1.50992100    1.79958600
 N                 -3.60378000   -0.92601900    1.12737100
 O                 -4.85128100    1.64812200    0.30589700
 H                 -7.77861400    2.77558900    2.32907800
 C                 -1.44781400    1.14176500    0.93747800
 C                 -1.22965800   -0.21988500    0.64005300
 C                 -0.20205600   -0.61031600   -0.22049900
 C                  0.63305100    0.33138700   -0.83202900
 C                  0.36807700    1.68427800   -0.57844900
 C                 -0.65282300    2.11261100    0.27846100
 C                 -2.13759400   -1.22483400    1.26706500
 H                 -0.06954200   -1.67276400   -0.43498300
 H                  0.96534700    2.44416200   -1.08628500
 C                 -4.13530900    1.47742600   -0.82254000
 C                 -3.87729900    2.56361100   -1.69203600
 C                 -3.02938900    2.36378300   -2.78746400
 C                 -2.44717700    1.12174300   -3.07699100
 C                 -2.78890100    0.04077000   -2.25929800
 C                 -3.62510300    0.19941700   -1.15234000
 H                 -2.79762400    3.21914200   -3.42515900
 H                 -2.36503900   -0.94340700   -2.46078900
 C                 -4.03587100   -0.97720400   -0.31206900
 H                 -3.65677500   -1.91401000   -0.75220000
 H                 -5.80606800    6.24220600    3.36081500
 H                 -7.55015600    6.30632300    3.01900900
 H                 -8.46730800    4.35446000    1.89480100
 C                 -4.28979400   -2.03493500    1.86379400
 H                 -3.99395100   -2.98961400    1.39729600
 H                 -3.89172700   -2.01430100    2.87888300
 H                 -5.97522600    3.47208900    1.21994200
 H                 -6.33933400    5.20701000    1.05779700
 O                 -2.95512800   -0.69548600    4.24460600
 C                 -2.09843400   -0.14977900    4.90849600
 O                 -2.20460800    0.24306100    6.17276700
 O                 -0.88724400    0.07927000    4.35262400
 C                  0.23608000    0.65022100    5.10245800
 C                  0.89764100   -0.54816700    5.78863300
 H                  0.19124200   -1.03733800    6.46016200
 C                  1.13064300    1.32223800    4.06021500
 H                  0.54298300    2.07998300    3.53505200
 H                  1.93432800    1.84004800    4.60043900
 O                 -4.57883200    1.74260700    5.69730000
 C                 -3.49086400   -0.04883200    6.86582400
 C                 -4.76061200    0.44482500    6.14561500
 H                 -3.36713700    0.56592300    7.76355900
 C                 -3.55224400   -1.55059500    7.21131000
 C                 -5.91059000    0.32974700    7.18274500
 H                 -3.04757800   -2.11837300    6.42173400
 H                 -3.00151800   -1.72902500    8.14542400
 C                 -5.00784100   -2.04734600    7.34343100
 H                 -6.84393700    0.43263300    6.62402600
 H                 -5.84404500    1.20411400    7.84159500
 C                 -5.88485700   -0.97962900    8.01303000
 H                 -5.02654100   -2.98723000    7.91229700
 H                 -6.90335100   -1.36293600    8.16159600
 H                 -5.48188000   -0.78102900    9.01847700
 C                  1.71934300    0.31591800    3.06136800
 H                  0.91072200   -0.08643800    2.44015100
 H                  2.40050900    0.83777900    2.37772600
 C                  1.54399100   -1.51730700    4.80598000
 H                  0.70763000   -1.99542900    4.27133700
 H                  2.07300400   -2.30934100    5.34843300
 C                  2.45481800   -0.82359500    3.78201500
 H                  2.81370600   -1.56562200    3.05635000
 H                 -4.98046800   -0.23287400    5.31083500
 H                 -5.40852200   -2.27135300    6.34622700
 H                 -0.15032600    1.36163300    5.83352300
 H                  3.33953900   -0.42830500    4.30233300
 I                  2.40871100    0.21531600    7.28223000
 C                 -1.94503500    7.64158800    1.85169100
 H                 -2.68055200    8.39388600    1.54066900
 H                 -1.37358800    8.05116500    2.69434900
 H                 -1.24268900    7.50145900    1.01613400
 C                 -4.48233500    3.91207800   -1.40910500
 H                 -5.57120500    3.83855600   -1.29145200
 H                 -4.09510600    4.33299700   -0.47473000
 H                 -4.26397000    4.61659300   -2.22092800
 C                 -5.26087500    4.63213900    8.21865300
 H                 -5.06411300    3.61583200    7.85666000
 H                 -4.29009900    5.14920600    8.21078200
 H                 -5.62392800    4.59296200    9.25344300
 C                 -1.88909700    3.25498300    4.38050200
 H                 -1.62241400    2.34289100    3.84207000
 H                 -0.99029400    3.70960000    4.81303200
 H                 -2.57457200    2.96905300    5.18570800
 C                 -0.93917000    3.57451100    0.47436300
 H                 -2.01685900    3.75738800    0.49679700
 H                 -0.55107500    3.93997100    1.43277900
 H                 -0.49024300    4.17161100   -0.32858100
 C                 -1.43027100    0.96827800   -4.18240600
 H                 -1.56553000    1.72647800   -4.96467700
 H                 -0.40994500    1.07688100   -3.78481000
 H                 -1.49188800   -0.02150200   -4.65426100
 C                  1.77150000   -0.09207600   -1.73142700
 H                  1.99672700    0.67954800   -2.47896200
 H                  2.69655600   -0.27321500   -1.16144300
 H                  1.53406400   -1.01991400   -2.26863400
 C                 -8.53865300    0.34837600    3.23578100
 H                 -7.90878400    0.89913400    3.93229100
 H                 -8.87806900    1.05336400    2.46489700
 H                 -9.43325700    0.00109700    3.76689200
 C                 -8.72126600    2.56909900    7.53098600
 H                 -8.68243700    1.47424900    7.45620100
 H                 -7.70297200    2.90756800    7.74698200
 H                 -9.37010400    2.83775300    8.37336100
 C                 -9.53125000    7.30222300    7.52429700
 H                -10.35287900    6.57452800    7.60798400
 H                 -9.35468400    7.71929900    8.52465300
 H                 -9.88292800    8.11523000    6.87530900
 C                -12.21339800    5.25489900    5.03376200
 H                -12.97462600    4.76718100    5.65748200
 H                -12.07352100    6.27302900    5.42941400
 H                -12.62042500    5.35058400    4.01907500
 C                 -8.75610400   -4.25008400    1.20193200
 H                 -9.55840600   -4.47539500    1.91741900
 H                 -9.23421200   -4.06082900    0.22848000
 H                 -8.13836100   -5.15069700    1.09366500

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        
****
I     0 
S   2   1.00
      0.7242000             -2.9731048        
      0.4653000              3.4827643        
S   1   1.00
      0.1336000              1.0000000        
P   2   1.00
      1.2900000             -0.2092377        
      0.3180000              1.1035347        
P   1   1.00
      0.1053000              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        
I     0
I-ECP     3     46
f   potential
  5
0      1.0715702             -0.0747621        
1     44.1936028            -30.0811224        
2     12.9367609            -75.3722721        
2      3.1956412            -22.0563758        
2      0.8589806             -1.6979585        
s-f potential
  5
0    127.9202670              2.9380036        
1     78.6211465             41.2471267        
2     36.5146237            287.8680095        
2      9.9065681            114.3758506        
2      1.9420086             37.6547714        
p-f potential
  5
0     13.0035304              2.2222630        
1     76.0331404             39.4090831        
2     24.1961684            177.4075002        
2      6.4053433             77.9889462        
2      1.5851786             25.7547641        
d-f potential
  5
0     40.4278108              7.0524360        
1     28.9084375             33.3041635        
2     15.6268936            186.9453875        
2      4.1442856             71.9688361        
2      0.9377235              9.3630657


