%chk=Int4a-trans-solv.chk %nprocshared=8 %mem=22GB #p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm Int4a-trans-solv -1 1 N 2.20602400 12.23400500 -0.24862800 O 4.08355800 10.62327400 -1.48917300 O 1.74181300 9.36455100 -0.61830200 O 0.42022800 11.19813200 -2.20685600 C 3.22201200 13.26780700 -0.63626300 H 2.94571800 13.59754400 -1.64531400 H 3.10789300 14.13394800 0.03589300 C 4.64613500 12.77884300 -0.57698700 C 4.98263900 11.46694600 -1.00523600 C 6.33198400 11.03362300 -0.84274300 C 7.28661300 11.92143200 -0.34275900 H 8.31373700 11.56750700 -0.22890200 C 6.97272900 13.23555300 0.03806800 C 5.63559800 13.62944300 -0.06921600 H 5.34489900 14.62970500 0.25898200 C 2.57291900 11.56147700 1.05176400 H 3.54993500 11.09687800 0.90353700 H 2.68355500 12.33800300 1.82500400 C 1.55415800 10.53789500 1.47691600 C 1.18362200 9.50000100 0.58023300 C 0.15981000 8.59689000 0.97595700 C -0.39635300 8.70031100 2.25222300 H -1.17930700 7.99404600 2.53779000 C -0.00625600 9.69419400 3.16584600 C 0.95611500 10.61643800 2.74180900 H 1.25211200 11.42801500 3.40976100 C 0.87161500 12.90299200 -0.07685000 H 0.21390700 12.14099200 0.35424200 H 0.98671400 13.71308700 0.66208200 C 0.26266200 13.41035700 -1.34745800 C -0.00409500 12.44804600 -2.35199900 C -0.74929100 12.84524900 -3.49421200 C -1.15124800 14.17867800 -3.60891900 H -1.71393400 14.47567500 -4.49713200 C -0.85063000 15.15232400 -2.63982500 C -0.14191700 14.73985700 -1.50545500 H 0.08560500 15.46090700 -0.71696300 Al 2.21028000 10.74943100 -1.75678500 C 2.49750000 11.01700900 -4.34598300 O 2.65020400 11.90376700 -3.48991400 O 2.34591600 10.90238100 -5.52902700 C -0.60522200 9.75815000 4.55250000 H -1.68435000 9.55172200 4.53444900 H -0.14672700 9.02079700 5.23025200 H -0.46117600 10.74869500 5.00261000 C -0.34201700 7.60212800 -0.03385600 H -0.92035600 8.11116800 -0.81851400 H 0.48906000 7.11238300 -0.54885500 H -0.97915500 6.83794200 0.42428100 C 6.70135200 9.61147700 -1.18190100 H 5.92718700 8.91855600 -0.83082600 H 6.79401300 9.46298800 -2.26675400 H 7.66018000 9.33961500 -0.72334600 C -1.06232300 11.82440900 -4.55689800 H -0.16481400 11.57303700 -5.13729300 H -1.41631400 10.89033700 -4.10389700 H -1.82493700 12.19850000 -5.25178100 C -1.26351000 16.59439000 -2.83192000 H -0.63486400 17.10302200 -3.57956500 H -2.30373700 16.67557900 -3.17813000 H -1.17858600 17.15901200 -1.89444000 C 8.03866100 14.18068200 0.54331200 H 8.62696900 14.61120200 -0.28224600 H 7.59697700 15.01753200 1.09956200 H 8.74653000 13.67029100 1.21119800 O 2.36664600 9.68689400 -3.40853600 C 2.76218800 8.31401300 -3.57234100 H 2.43299700 7.86633100 -2.62591900 C 1.95510500 7.61728300 -4.69884500 C 4.28080500 8.11521200 -3.68165300 C 2.57495400 7.87154300 -6.07316700 C 0.47399400 7.94760600 -4.60262600 C 4.91051500 8.28472000 -5.08127500 H 4.48074700 7.08734600 -3.35498800 H 4.73892400 8.76794000 -2.93870500 C 4.06322700 7.50553800 -6.11650200 H 2.44901000 8.93965500 -6.26847100 H 2.01523100 7.32005300 -6.83355000 H 0.10805600 7.76102700 -3.58655800 H 0.33793600 9.01100500 -4.81019600 H -0.09714300 7.35717000 -5.32249600 H 4.44695200 7.66187600 -7.13023000 H 4.18153600 6.43169500 -5.91552400 H 3.06709900 5.77250700 -2.19644700 C 3.13800700 4.82832000 -1.64658200 C 3.50729500 3.76677400 -2.67284600 C 1.81091200 4.56703400 -0.93095300 H 3.96082100 4.93171100 -0.93025700 C 2.34370900 3.28490900 -3.57854100 C 4.76984000 4.08136500 -3.44921200 C 0.66793800 4.41652200 -1.95172700 H 1.89711300 3.65438300 -0.32847700 H 1.60337600 5.39460000 -0.24484000 O 2.27145300 3.96766900 -4.86839600 H 2.61219200 2.28016700 -3.91381800 C 0.98232300 3.22067000 -2.87774600 H 5.04898400 3.25208300 -4.10643900 H 4.58556200 4.96764600 -4.06513500 H 5.59592700 4.29198700 -2.76282800 C -0.70771400 4.24099600 -1.33178000 H 0.63784600 5.32835700 -2.55840700 C 1.72712100 5.19218000 -5.14796200 H 0.97672200 2.30111600 -2.27876200 H 0.20816600 3.11360000 -3.64637300 C -1.76680900 4.88766800 -1.83756500 C -0.83709000 3.30425000 -0.15627000 O 1.00410000 5.31610500 -6.10760500 O 2.17598100 6.15457100 -4.33071800 H -1.66201100 5.58375000 -2.66818600 H -2.76663500 4.75595100 -1.42556500 H -0.39010600 2.32210500 -0.36594300 H -0.31284800 3.70659900 0.72179900 H -1.88777300 3.15343000 0.11508000 Cl 3.91794000 2.15450400 -1.63664200 C 5.25948000 9.72149800 -5.48055100 C 5.45129300 10.70603200 -4.59231100 C 5.47853800 9.97978000 -6.95239400 H 5.75191900 11.69767300 -4.92711200 H 5.25581000 10.60207300 -3.53244600 H 6.16024200 9.24061600 -7.40120700 H 4.53014300 9.92435500 -7.50442100 H 5.89899000 10.97847500 -7.11159800 H 5.88746000 7.76859500 -5.04557500 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