%chk=Int1.chk %nprocshared=12 %mem=22GB #p opt freq=noraman b97d3/gen pseudo=read nosymm iop(1/8=1) Int1 -1 1 Al -5.66979500 2.26452100 4.28950200 O -4.20056100 2.69131100 3.09747600 O -5.32003600 3.52690800 5.62693200 N -6.45981600 4.30141700 3.06551500 O -7.46317000 1.96878200 4.54355600 O -5.83295800 1.08432600 2.22955500 C -6.27044100 4.26631700 6.18370900 C -7.07525300 5.14502500 5.40330800 C -8.16875000 5.82103800 5.94895400 C -8.46019300 5.66569600 7.29793300 C -7.64289700 4.91491200 8.13358000 C -6.54945800 4.25711700 7.57129800 C -6.63635300 5.45448100 3.99675200 H -8.79943300 6.44108600 5.31971600 H -7.84888200 4.82384800 9.19371600 C -8.55339900 2.70951000 4.51276700 C -9.52108600 2.64466800 5.54272100 C -10.68224900 3.41148100 5.55443300 C -10.90489300 4.27730500 4.49000300 C -9.98163500 4.40793700 3.45921600 C -8.81151400 3.64567500 3.47356700 H -11.37350600 3.35086500 6.38669200 H -10.15191400 5.12731100 2.66267700 C -7.74980700 3.90137900 2.44158700 C -3.54139800 3.89299400 3.13371900 C -2.27929600 4.04391800 3.70619500 C -1.59755700 5.25798600 3.63150700 C -2.21849100 6.31707600 2.97362200 C -3.48983600 6.20609200 2.41597700 C -4.15511900 4.98139300 2.50351400 H -0.60970700 5.36379600 4.06390900 H -3.95311000 7.05577000 1.92409700 C -5.54727500 4.75246300 1.97560200 C -6.31335600 -0.15510700 2.03575600 C -7.67738100 -0.43543700 1.80224100 C -8.16690300 -1.73474300 1.65824400 C -7.27367100 -2.79716000 1.70690100 C -5.91433200 -2.58341200 1.88869700 C -5.44126900 -1.27858600 2.06237100 H -1.44527100 -1.09696700 1.88901300 H -9.22596800 -1.89778500 1.49433200 H -5.22856900 -3.42220900 1.94097200 H -4.45153700 -1.06840400 -0.10240200 Al -4.17247900 1.64727800 1.52195500 H -1.86384700 0.35630400 2.82888900 O -2.58340300 2.52036200 1.10629900 N -3.29081200 -0.17095900 1.38815200 O -4.86085400 1.72271700 -0.18595500 H -7.54188800 3.00895400 1.84661700 C -1.45213600 2.07151100 0.61620600 C -0.99951800 0.75811200 0.90480800 C 0.17159300 0.25083900 0.33853400 C 0.91132800 1.05486200 -0.52296800 C 0.51764200 2.35594300 -0.82854000 C -0.64878400 2.84712600 -0.24921100 C -1.84590700 -0.07612900 1.82035000 H 0.49453300 -0.76463200 0.55279400 H 1.09061800 2.96911600 -1.51457700 C -3.98471700 1.48045300 -1.16009200 C -3.76290700 2.38644300 -2.21543100 C -2.78182200 2.18609600 -3.18219100 C -2.00989900 1.02951600 -3.10187300 C -2.19830600 0.08634300 -2.09817700 C -3.17986700 0.30851900 -1.12776200 H -2.60564100 2.92890600 -3.95136100 H -1.55790800 -0.78860300 -2.04703500 C -3.42270000 -0.70221800 -0.02734300 H -2.74237900 -1.55750900 -0.13278600 H -5.65476800 5.93450900 4.07329500 H -7.32840900 6.18391900 3.54316100 H -8.09552300 4.69911600 1.76055600 C -3.98747400 -1.07469900 2.37566100 H -3.46815200 -2.04032400 2.40942000 H -3.90488700 -0.57811400 3.35210400 H -5.55273700 3.99178700 1.18416900 H -5.93673100 5.67641500 1.51554500 O -4.87810800 0.71980000 4.77635800 C -5.00740600 -0.20872500 5.81947800 C -5.98068500 -1.34269100 5.37423100 H -4.01556400 -0.65161600 5.99640000 C -7.30076500 -1.37307200 6.10308900 H -7.94480900 -2.17262700 5.71986000 H -7.77981100 -0.42288000 5.82151100 C -5.48506400 0.41571800 7.13581000 H -4.67713900 1.03084800 7.53720000 H -6.31900300 1.09365900 6.92526200 C -7.16159100 -1.44305700 7.63335500 C -5.92683100 -0.65509000 8.14014000 H -7.08467200 -2.49342500 7.94277500 H -8.08007400 -1.04284100 8.08133700 H -6.14511500 -0.18703800 9.10837400 Cl -9.93262700 6.45029400 7.98246700 Cl -5.45233100 3.39843500 8.69926100 Cl -12.39272200 5.29458500 4.47996400 Cl -9.21089400 1.59823600 6.96326500 Cl 2.40472000 0.39182700 -1.28056500 Cl -1.18090100 4.50585500 -0.64151500 Cl -4.72457600 3.89322200 -2.26186700 Cl -0.69704300 0.77804600 -4.30737100 Cl -1.34718900 7.88333700 2.85129400 Cl -1.49855600 2.65861500 4.50620000 Cl -7.89191900 -4.47311700 1.53090200 Cl -8.87914600 0.86854900 1.63954500 H -5.09268900 -1.35162000 8.30761900 H -6.11364700 -1.31296100 4.29809900 Cl -4.95218100 -3.39840200 5.53505600 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