%chk=Poly-Alt-Solv.chk %nprocshared=4 %mem=6GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm Scan -1 1 Al -5.80532900 2.44410700 4.32984200 O -4.06224200 2.41926600 3.46870700 O -5.31674000 3.85113500 5.51901400 N -6.29496700 4.16590100 2.91284200 O -7.62174300 2.30990800 4.58791500 O -5.67524300 0.70043700 2.95985500 C -6.32560900 4.59739400 5.96845400 C -7.06801100 5.38095400 5.04614300 C -8.17553700 6.11414600 5.47336200 C -8.55901300 6.11331200 6.81912700 C -7.80984700 5.37085800 7.74081300 C -6.70680900 4.62033000 7.32559100 C -6.53427300 5.46601600 3.64566900 H -8.75618000 6.67268500 4.73926300 H -8.09957100 5.36063500 8.79222400 C -8.70152200 2.98002200 4.22014200 C -9.85327300 2.95666100 5.03560200 C -11.00060600 3.65642400 4.66928700 C -11.04025800 4.39298600 3.47728900 C -9.90536900 4.41630300 2.66115400 C -8.74560000 3.71625100 3.00770000 H -11.87068300 3.63845900 5.32572100 H -9.91058200 4.99525800 1.73622100 C -7.51769400 3.76176200 2.14576700 C -3.32835800 3.57550100 3.32248400 C -2.07090900 3.69142800 3.91280100 C -1.31927700 4.85294900 3.72130400 C -1.82889600 5.89910700 2.94463000 C -3.09828200 5.77631600 2.36896400 C -3.86241200 4.61630500 2.54582000 H -0.33373000 4.93649200 4.17650400 H -3.50814900 6.58903400 1.76908700 C -5.21309600 4.42887000 1.91292300 C -6.57734600 -0.22110900 2.54152000 C -7.95907600 0.03894600 2.62954700 C -8.90583500 -0.88146600 2.18649100 C -8.50973600 -2.09989800 1.62680000 C -7.14522100 -2.36821800 1.52851600 C -6.17048300 -1.46430300 1.98051400 H -2.51764800 -2.40446700 0.49443600 H -9.96203100 -0.63191200 2.27846000 H -6.80785100 -3.30682300 1.08751300 H -5.50153600 -0.60041900 -0.14873100 Al -3.87522700 0.92329700 2.23261700 H -2.21291100 -1.70560200 2.09367700 O -2.12865700 1.35425600 1.75075800 N -3.86943000 -0.89697800 1.11478300 O -4.61355100 1.78520700 0.71731800 H -7.29124700 2.78545000 1.69696900 C -1.29825700 0.79424200 0.89601200 C -1.42196900 -0.56193100 0.47393900 C -0.50064100 -1.09072400 -0.43623500 C 0.55427900 -0.32770100 -0.94511300 C 0.67559700 1.00761700 -0.53770600 C -0.23327600 1.55926400 0.36181300 C -2.47808800 -1.46008700 1.06208100 H -0.61920600 -2.12807100 -0.75431200 H 1.48066700 1.62677400 -0.93358100 C -4.03516700 1.68869500 -0.47957200 C -3.57106800 2.81363200 -1.18895100 C -2.94687500 2.65635600 -2.42794000 C -2.77047100 1.38410600 -2.98720700 C -3.22970800 0.26343900 -2.28827000 C -3.86135700 0.40454300 -1.05192400 H -2.57321900 3.53503300 -2.95379800 H -3.07708100 -0.73634600 -2.69614200 C -4.42446100 -0.74943300 -0.27846500 H -4.27003400 -1.70144400 -0.81097400 H -5.54968000 5.94242200 3.70440300 H -7.18168600 6.09766300 3.01792500 H -7.67410900 4.47569000 1.31945400 C -4.72623800 -1.87406800 1.86860400 H -4.66590100 -2.85146900 1.36332400 H -4.27105300 -1.97612000 2.85704200 H -5.17591800 3.56085400 1.24777100 H -5.48323000 5.32228500 1.32445000 O -3.18940000 -0.22070200 3.70314000 C -2.23999000 -0.54099000 4.47262700 O -2.35443300 -0.88771000 5.67630900 O -1.01003900 -0.53511200 3.87952200 C 0.17307800 -0.68515800 4.72380600 C 1.17569900 -1.37080700 3.79128100 H 0.76754200 -2.31266000 3.42215500 C 0.62114900 0.70520100 5.17851400 H -0.20251000 1.16005400 5.74301500 H 1.46091800 0.58239900 5.87561300 O -5.54669700 1.28097700 5.82807800 C -4.37837800 -0.35245300 6.13661000 C -4.22798800 1.11193100 6.29920000 C 1.03582800 1.58374800 3.98761500 H 0.16155100 1.77274200 3.35414100 H 1.38505600 2.55855400 4.35379100 C 1.67955600 -0.48044700 2.67245500 H 0.82405500 -0.35594700 1.99306000 H 2.46271900 -0.98795500 2.09916600 C 2.13071900 0.90483000 3.14973800 H 2.36563400 1.51761000 2.27086600 H -0.08491500 -1.32357400 5.57125500 H 3.05299600 0.80830600 3.74221700 I 2.89167700 -2.13965000 5.06450200 H -3.46825000 1.56016800 5.65118500 H -4.61196400 -0.68452600 5.13872100 C -4.04968700 1.55776900 7.74636600 H -4.02836800 2.65196300 7.76305800 H -3.06411000 1.20014900 8.08356100 C -4.74000700 -1.15324200 7.34021200 H -5.15044800 -2.13076400 7.06312500 H -3.80867300 -1.32653500 7.90044200 C -5.17184300 1.02117700 8.66372900 C -5.72961900 -0.35929900 8.23066100 H -4.79182700 0.96744400 9.69387200 H -6.00055800 1.73672400 8.66406900 H -6.64707500 -0.21077700 7.65382500 H -5.97748800 -0.97176500 9.10799800 H -8.27768600 0.96628400 3.07833800 H -3.66967700 3.79516700 -0.73086300 H -9.24306900 -2.82054400 1.26998500 H -2.26318600 1.26576500 -3.94268800 H 1.25686200 -0.76055200 -1.65440500 H -1.24568800 6.80571200 2.79289500 H -9.79647900 2.40429600 5.97034500 H -6.13673200 4.01851800 8.02945300 H -9.43501500 6.67379700 7.14072800 H -11.93491900 4.94466200 3.19417700 H -1.68979400 2.86123300 4.49869600 H -0.16496800 2.59871000 0.67454300 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