%chk=Int3-solv.chk %nprocshared=4 %mem=3GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-p-solv -1 1 Al -5.41878100 2.91755500 4.76097600 O -4.18030400 2.63739900 3.30897000 O -4.96767200 4.53498500 5.48926300 N -6.48105500 4.29429000 3.03771600 O -7.15270900 2.55335700 5.21492800 O -5.52800000 0.32610400 2.90732800 C -5.98492700 5.30550900 5.91802800 C -6.88286600 5.88438600 4.99234600 C -7.97158000 6.62819500 5.45454400 C -8.20453700 6.81200400 6.82221000 C -7.29334400 6.24527300 7.72698300 C -6.18968800 5.49607400 7.30431400 C -6.60596800 5.71007000 3.52077300 H -8.68010300 7.02908100 4.72945800 H -7.46715700 6.36156400 8.79895500 C -8.31934600 3.20443200 5.12249900 C -9.14222500 3.33544700 6.26641200 C -10.35837400 4.01548400 6.14812200 C -10.79973000 4.57352700 4.93996500 C -9.97030900 4.43261300 3.82178600 C -8.74715100 3.76216300 3.89899300 H -10.97518200 4.13115500 7.04145800 H -10.26455700 4.87936500 2.87010900 C -7.81295800 3.70456800 2.72960900 C -3.57224500 3.83466100 2.92023500 C -2.37145500 4.25991500 3.50616600 C -1.83941300 5.48655900 3.09148000 C -2.46655200 6.29389100 2.13198400 C -3.70953400 5.87956300 1.64006000 C -4.27805200 4.66759800 2.04906500 H -0.89927100 5.81886600 3.53396000 H -4.26490000 6.51639800 0.95072000 C -5.69814400 4.28676700 1.76224200 C -6.09397200 -0.88029900 2.93911100 C -7.49358700 -1.00079200 3.20532600 C -8.08045300 -2.26347100 3.29969800 C -7.36548100 -3.45546700 3.10547500 C -6.01385100 -3.33016100 2.79088800 C -5.37317300 -2.08309700 2.71575600 H -1.73279200 -2.28862900 1.05584000 H -9.14872500 -2.31517000 3.51907700 H -5.42058100 -4.22830200 2.60595800 H -5.09108800 -1.20133900 0.38584700 Al -3.85133500 0.95381900 2.29449900 H -1.56371700 -1.32029500 2.52943700 O -2.10202300 1.52913000 1.91641900 N -3.36945500 -1.03924400 1.54817600 O -4.52599600 1.50268100 0.62411600 H -7.61696700 2.67242800 2.42055600 C -1.19227400 1.09409400 1.05748000 C -1.05759500 -0.28165200 0.74779800 C -0.07970500 -0.71926000 -0.15013100 C 0.80279000 0.17183900 -0.76847800 C 0.66485300 1.53309600 -0.45512500 C -0.30494600 2.01197800 0.43053400 C -1.89255300 -1.28470400 1.48404700 H -0.01446600 -1.78577000 -0.37565300 H 1.32776500 2.25596700 -0.93535600 C -3.96461100 1.16182300 -0.53766700 C -3.67816800 2.14070200 -1.52533900 C -3.02513900 1.75330000 -2.69795900 C -2.65017100 0.42443900 -2.95515400 C -2.98155000 -0.53522600 -1.99586400 C -3.63418800 -0.18746400 -0.80981700 H -2.77676500 2.52385000 -3.43107900 H -2.70088200 -1.57788800 -2.15536900 C -4.01102500 -1.22783600 0.20157800 H -3.75347900 -2.23528800 -0.16448300 H -5.64254500 6.18285400 3.30485900 H -7.37748400 6.22487200 2.92290300 H -8.26022300 4.23578000 1.86963500 C -3.89435400 -2.09174100 2.47259300 H -3.60310500 -3.07574200 2.06746900 H -3.35849600 -1.96039300 3.41649500 H -5.74071800 3.27780300 1.34258500 H -6.15665600 4.98638800 1.04184600 O -3.12429600 0.18202300 4.06320100 C -2.21078200 0.12431500 4.87456000 O -2.35966400 -0.02699600 6.17031900 O -0.94887500 0.17410300 4.43681400 C 0.22107200 -0.04797000 5.29821000 C 0.95882300 -1.19021000 4.58672400 H 0.31305400 -2.06673700 4.50472600 C 1.03305300 1.24301000 5.34513300 H 0.41081200 2.03048400 5.78253500 H 1.87523400 1.06959800 6.02793500 O -4.61912200 1.78236500 5.94289900 C -3.72474000 -0.33636200 6.72037200 C -4.91130400 0.43881100 6.12499100 H -3.58050300 -0.01391100 7.75675500 C -3.94267400 -1.85616000 6.61245800 C -6.08571300 0.20513300 7.11562500 H -3.54164200 -2.20001500 5.65066200 H -3.37005200 -2.36374400 7.40074900 C -5.44363100 -2.22336900 6.69584500 H -6.99249000 0.50683000 6.58736300 H -5.95638800 0.90577500 7.95058000 C -6.18637000 -1.25468600 7.62865300 H -5.54657200 -3.26079200 7.04161700 H -7.23773100 -1.55701300 7.72386000 H -5.75081000 -1.33410500 8.63724700 C 1.55259700 1.64177800 3.95399300 H 0.70548800 1.87651400 3.29955200 H 2.15564800 2.55517500 4.03745600 C 1.55995700 -0.78762700 3.25172900 H 0.71977000 -0.63215100 2.56066900 H 2.15223800 -1.61814300 2.85089800 C 2.37676700 0.51031200 3.32129900 H 2.67640500 0.78879300 2.30391100 H -5.18057800 -0.04101400 5.17825200 H -5.88979500 -2.18038800 5.69524200 H -0.11820900 -0.36041100 6.28647900 H 3.29259000 0.33925300 3.90514600 Cl 2.31771700 -1.78301700 5.77564400 C -8.67434000 2.78378900 7.58572200 H -8.68215200 1.68543200 7.58800800 H -7.64259700 3.09276700 7.78144000 H -9.31231200 3.13718000 8.40483800 C -9.45025500 7.51569700 7.30751400 H -9.29553400 7.98125400 8.28991800 H -9.76858800 8.29954300 6.60738700 H -10.28670200 6.80670200 7.40338800 C -12.08555900 5.36498000 4.86630000 H -12.56826000 5.25855900 3.88575400 H -12.80154000 5.03812000 5.63151000 H -11.90541000 6.43948600 5.02660800 C -8.33209300 0.23216000 3.36335700 H -7.86667700 0.93643400 4.05397600 H -8.43976300 0.74856800 2.39925900 H -9.33614200 -0.01454300 3.72723700 C -8.03518700 -4.80374600 3.23478600 H -8.27956500 -5.03625400 4.28265100 H -8.97671400 -4.84338300 2.66895000 H -7.38621800 -5.60616200 2.86200500 C -1.69266500 3.41923800 4.54452700 H -1.27384600 2.53532400 4.05869500 H -0.88593800 3.97939700 5.03150200 H -2.40435500 3.08079000 5.30610600 C -0.44657000 3.48002400 0.72068100 H -1.48493600 3.80467500 0.59826400 H -0.18487700 3.71359700 1.75990900 H 0.19541700 4.07625900 0.06049000 C -1.81873600 7.57026200 1.64875500 H -2.56553700 8.27858900 1.26907500 H -1.25814300 8.06394600 2.45292300 H -1.11021900 7.36773800 0.83139300 C 1.81583800 -0.30556700 -1.78362200 H 1.37850700 -0.36980900 -2.79201600 H 2.67442500 0.37599800 -1.84379700 H 2.19706400 -1.30458600 -1.53213700 C -1.85975800 0.06459000 -4.19160200 H -2.26733600 0.54609000 -5.09175500 H -0.81041900 0.38373100 -4.09863100 H -1.85876700 -1.01970300 -4.36118300 C -4.04394100 3.57557300 -1.26436300 H -5.13332900 3.70256300 -1.19152800 H -3.63120700 3.90992400 -0.30762300 H -3.67113800 4.23149700 -2.06062600 C -5.23695500 4.83625100 8.26865500 H -5.10311200 3.77853500 8.00826600 H -4.23721500 5.29027600 8.21038900 H -5.59830200 4.91833200 9.30158600 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