%chk=IC-solv.chk %nprocshared=4 %mem=3GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-solv 0 1 Al -5.62070400 2.51995100 4.15553700 O -4.01176800 2.82654000 3.20811300 O -5.26555600 3.65166300 5.58425000 N -6.50983400 4.11921800 3.00619600 O -7.26529100 1.89622100 4.65865600 O -5.41773800 0.97833200 2.67744200 C -6.28476600 4.33614800 6.12911100 C -7.16119500 5.08640100 5.30360100 C -8.28659100 5.70335200 5.85665400 C -8.54528700 5.63333200 7.22807900 C -7.64126800 4.95867000 8.05641900 C -6.52230900 4.32034300 7.51623700 C -6.76193300 5.33222600 3.87658300 H -8.96903200 6.24191300 5.20014000 H -7.81341600 4.91887200 9.13137700 C -8.48862200 2.42094600 4.54071000 C -9.46902800 2.12035700 5.50434000 C -10.74960500 2.66131900 5.40926200 C -11.08833300 3.50728500 4.34577400 C -10.12224400 3.80490000 3.38299000 C -8.83021900 3.27101000 3.45844000 H -11.48662400 2.43060000 6.17676800 H -10.36599900 4.47465600 2.55805400 C -7.79872200 3.62331800 2.42219700 C -3.48139700 4.08534700 3.00699800 C -2.20674800 4.41094300 3.46060700 C -1.70258700 5.68914300 3.19796800 C -2.47273100 6.62459700 2.49788200 C -3.75815600 6.28334600 2.06290300 C -4.27454200 5.00636200 2.30947500 H -0.70604700 5.95497800 3.54502400 H -4.36734300 7.01008000 1.52678500 C -5.63772400 4.56255800 1.85681600 C -6.24100200 -0.07772600 2.36762800 C -7.63671300 0.05493200 2.38884200 C -8.46093100 -1.03508100 2.10731100 C -7.91501700 -2.27677600 1.77307700 C -6.52750100 -2.40177400 1.71079900 C -5.68340700 -1.32310100 2.00891000 H -2.03956400 -1.72544800 0.15131100 H -9.53969100 -0.90017000 2.15045200 H -6.07652800 -3.35160400 1.42588000 H -5.22348200 -0.15155300 -0.10826500 Al -3.67791000 1.39339900 2.00483000 H -1.81824400 -1.40272200 1.88489400 O -1.93496700 1.26960400 2.56713500 N -3.51447600 -0.49216900 1.06375300 O -3.84849000 2.28803100 0.44480300 H -7.53218100 2.76324700 1.79394800 C -1.01149600 1.20010200 1.57788700 C -1.08029300 0.14338800 0.64258300 C -0.18797700 0.09785300 -0.43226200 C 0.79237700 1.08102400 -0.58123800 C 0.87948400 2.11246200 0.36237400 C -0.01418100 2.17861700 1.43363900 C -2.07370700 -0.94332500 0.92180900 H -0.27380800 -0.70477300 -1.16316300 H 1.63905300 2.88501200 0.25243200 C -3.40435200 1.91471900 -0.76918900 C -2.80120800 2.85602800 -1.61869500 C -2.32287000 2.46979100 -2.87120100 C -2.44029000 1.14291600 -3.30316300 C -3.03920600 0.20336400 -2.46056200 C -3.52293500 0.57188800 -1.20133600 H -1.84421300 3.20868500 -3.51178100 H -3.12831100 -0.83608300 -2.77764000 C -4.17760000 -0.42373800 -0.28941000 H -4.16786600 -1.42962100 -0.73484300 H -5.81179900 5.87616400 3.88804200 H -7.50724700 5.96142500 3.36882800 H -8.20278400 4.39845200 1.75275200 C -4.19940600 -1.50583400 1.93366400 H -3.97073400 -2.51245200 1.55451100 H -3.73206700 -1.41504000 2.92408300 H -5.53699000 3.71677500 1.16862400 H -6.15025200 5.38000200 1.32815400 O -4.65164300 1.03619500 5.19727100 C -4.57469900 0.63472900 6.60227700 C -4.79003200 -0.37755900 5.54456300 H -3.57346500 0.79380400 6.99794100 C -6.16363900 -1.01083500 5.50623100 H -6.19766500 -1.82788900 4.77895600 H -6.88589300 -0.25570400 5.18294600 C -5.76903800 0.90985000 7.48797300 H -5.48549700 1.55561300 8.32323000 H -6.51232000 1.45403300 6.90006500 C -6.51648600 -1.51735300 6.92337400 C -6.37507200 -0.41642400 8.01522200 H -5.86198600 -2.36500300 7.16901000 H -7.53804100 -1.91499000 6.90940300 H -7.35321900 -0.18782500 8.45517600 H -5.75287700 -0.79574300 8.83618400 H -3.93604800 -0.95244500 5.18670700 H -1.63457600 3.65595300 3.98947300 H -8.55606700 -3.12610200 1.54982300 H -8.09006100 0.99508400 2.65891200 H -2.07715000 7.61774400 2.29702100 H -2.69661300 3.87684500 -1.25916800 H 0.02421400 2.99374400 2.15080900 H -2.06284800 0.84423000 -4.27839400 H 1.47640400 1.04775200 -1.42597000 H -5.81613000 3.79387200 8.15234200 H -9.18716100 1.48200200 6.33831300 H -9.43147200 6.10694300 7.64423400 H -12.08557300 3.93498900 4.27452200 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 **** 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