%chk=Al-catalyst-CHO_solv-hxnol.chk %nprocshared=8 %mem=18GB #p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm Al-catalyst-CHO_solv-hxnol 0 1 13 1.746043 10.702180 1.810073 7 1.484490 12.064072 0.208077 8 3.470013 10.390929 1.340902 8 0.469979 9.598082 1.163751 8 1.406626 11.983579 3.034163 17 5.697046 8.491600 0.825598 17 6.702972 11.812877 -3.424445 17 -1.944575 7.913235 1.625414 17 -3.660719 10.199786 -3.052628 17 2.123132 13.394431 5.552979 17 0.725798 17.866554 2.702823 6 2.774742 12.790481 -0.050079 1 3.040613 13.296603 0.885535 1 2.596367 13.570430 -0.804812 6 3.893703 11.885267 -0.491876 6 4.190320 10.734537 0.280983 6 5.290619 9.951511 -0.127410 6 6.066429 10.262645 -1.239942 1 6.902324 9.633249 -1.523630 6 5.729963 11.396060 -1.978295 6 4.655045 12.204771 -1.621664 1 4.416260 13.083989 -2.213564 6 1.074263 11.320028 -1.031329 1 1.876961 10.603288 -1.242551 1 1.037302 12.029402 -1.871186 6 -0.241442 10.602591 -0.898042 6 -0.437087 9.735306 0.205909 6 -1.651834 9.016665 0.251578 6 -2.634250 9.140117 -0.727000 1 -3.556159 8.574319 -0.655289 6 -2.403794 10.015022 -1.787202 6 -1.225670 10.748648 -1.882265 1 -1.068641 11.421026 -2.721204 6 0.412423 13.052462 0.579674 1 -0.487225 12.464109 0.798777 1 0.189889 13.678103 -0.297020 6 0.779447 13.917099 1.755427 6 1.238311 13.294581 2.943672 6 1.525291 14.135820 4.041028 6 1.370328 15.517920 3.988553 1 1.601942 16.131120 4.852037 6 0.922117 16.086757 2.797334 6 0.632182 15.307017 1.682193 1 0.286560 15.775437 0.764714 8 1.945854 9.445199 3.303948 6 3.158951 9.144774 4.082359 6 2.542905 8.093871 3.241680 6 2.933403 9.181875 5.569649 1 4.035912 9.647012 3.678169 6 1.658106 7.018390 3.829843 1 3.005901 7.910836 2.274161 6 1.678552 8.396331 5.984692 1 2.873184 10.229089 5.891036 1 3.828393 8.747489 6.041573 6 1.685321 6.988020 5.371173 1 1.974763 6.049742 3.422282 1 0.642100 7.198789 3.455603 1 1.636409 8.333123 7.078795 1 0.785870 8.943842 5.657225 1 2.592709 6.462389 5.705746 1 0.831614 6.405298 5.737897 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