%chk=Product.chk %nprocshared=8 %mem=30GB #p opt freq=noraman b97d3/gen nosymm pseudo=read iop(1/8=1) Product -1 1 Al -5.67801000 2.74211200 5.07447100 O -4.22367200 2.63638100 3.77881100 O -5.38737100 4.28440800 6.05298600 N -6.39650100 4.33318600 3.36313300 O -7.47598800 2.42952200 5.22128300 O -5.47280200 0.44167900 3.29783800 C -6.47701300 4.97999900 6.37937000 C -7.23601400 5.64834900 5.38259600 C -8.43120600 6.30180200 5.69412700 C -8.88405400 6.29503900 7.00761900 C -8.16600600 5.68144900 8.02907600 C -6.97035500 5.04617900 7.69994900 C -6.68410800 5.66859400 3.98165500 H -9.02445900 6.76787500 4.91356900 H -8.53481500 5.66535500 9.04800700 C -8.60638500 3.01613700 4.89463900 C -9.71634900 3.04360900 5.77172900 C -10.90582700 3.70220000 5.47362100 C -11.01493200 4.34145200 4.24334600 C -9.96724800 4.33713200 3.33012500 C -8.77625500 3.68252600 3.65251800 H -11.71248900 3.73044400 6.19658800 H -10.06394900 4.86009500 2.38245200 C -7.60590900 3.73963300 2.71839900 C -3.48387900 3.79749200 3.63518800 C -2.22656700 3.96205000 4.21680800 C -1.50214500 5.13937800 4.03535300 C -2.07230800 6.14615300 3.26074700 C -3.32633100 6.01334100 2.67187900 C -4.03303400 4.82371000 2.86183700 H -0.51814200 5.25404200 4.47436000 H -3.74082900 6.81306800 2.06591900 C -5.39199000 4.55847500 2.28189000 C -5.93528600 -0.78904800 3.15057300 C -7.32130900 -1.07931800 3.11684200 C -7.82205600 -2.37805200 3.04890400 C -6.92022700 -3.43441400 2.97307200 C -5.54972100 -3.21039600 2.94408200 C -5.05940400 -1.90254300 3.03454600 H -1.15651700 -1.54815800 2.38815100 H -8.89271400 -2.54841100 3.04013900 H -4.86044400 -4.04664800 2.86507000 H -4.37540800 -1.40868100 0.73435800 Al -3.99913100 1.21783600 2.50166800 H -1.48784200 -0.17867300 3.47205900 O -2.41992900 2.05686100 2.03904700 N -3.06013600 -0.62580900 2.15515900 O -4.80122100 1.38944100 0.84122200 H -7.32008400 2.73571700 2.38237200 C -1.35890600 1.68475700 1.36102700 C -0.84603800 0.37259000 1.49436300 C 0.25105100 -0.06280100 0.75028600 C 0.85103600 0.81782400 -0.14492600 C 0.38244200 2.11824700 -0.31778200 C -0.70938500 2.53512900 0.43979900 C -1.57420800 -0.53242300 2.43751000 H 0.62095500 -1.07968300 0.85144400 H 0.83895500 2.78775800 -1.03776300 C -4.03665700 1.19283100 -0.22872000 C -3.95820900 2.12260900 -1.28539800 C -3.08814300 1.97198100 -2.36144300 C -2.28345300 0.83679800 -2.39817300 C -2.34547000 -0.13768200 -1.40893500 C -3.21736200 0.03360200 -0.33006500 H -3.02423500 2.73504900 -3.12844600 H -1.69192400 -1.00281100 -1.45690600 C -3.34257300 -1.04181700 0.72604300 H -2.68242200 -1.88681900 0.48505000 H -5.72107600 6.18939000 4.01746600 H -7.35291600 6.23770200 3.31618900 H -7.87502900 4.33010600 1.82645100 C -3.57467800 -1.68711100 3.08826100 H -3.06155400 -2.63070400 2.84953700 H -3.25054300 -1.38425100 4.09039000 H -5.36269000 3.66521700 1.65015200 H -5.71317100 5.39404800 1.63953200 O -2.28901900 -0.63219900 5.82546200 C -2.73114000 -0.41793500 6.93759900 O -3.91634900 -0.80977900 7.41860300 O -1.96498500 0.19578100 7.86710600 C -2.58538300 0.68129200 9.11897400 C -1.46667300 0.51511700 10.14996400 H -1.08179700 -0.50547100 10.12789600 C -3.05983700 2.12124300 8.93097300 H -3.71044500 2.16191300 8.05125400 H -3.68154900 2.37596400 9.79931800 O -5.06831000 1.38334500 6.06170400 C -5.03097600 -0.97248100 6.46078800 C -5.84760100 0.31341200 6.52417200 C -5.84948300 -2.21366700 6.84179400 C -6.37090000 0.55790000 7.95592700 H -6.15429700 -2.72200900 5.91806100 H -5.18815600 -2.90320500 7.38264700 C -7.08917500 -1.87440800 7.69573200 H -7.21207200 1.24764700 7.87985200 H -5.58966200 1.07850600 8.51344200 C -6.77851100 -0.74390400 8.68846700 H -7.43263600 -2.77573900 8.22138800 H -7.64452300 -0.56052400 9.33821300 H -5.95889300 -1.07485200 9.34360300 C -1.90706100 3.12672500 8.80699800 H -1.39027000 2.96489400 7.85441400 H -2.32433500 4.14054900 8.77043300 C -0.36365400 1.55567400 10.03985700 H 0.16390300 1.31903500 9.10063200 H 0.35851600 1.43400800 10.85572600 C -0.90233400 2.99056900 9.95946200 H -0.06300500 3.68577500 9.82271100 H -6.71594600 0.14464100 5.86502600 H -7.91340200 -1.56057800 7.03959100 H -3.41967400 0.02407600 9.35754900 H -1.38190400 3.25012000 10.91446800 I -2.41237600 0.56636000 12.20018900 H -4.58214200 -1.07364200 5.47791100 C -1.27815266 7.44704194 3.04028101 H -1.43727238 8.10662044 3.86764859 H -0.23565764 7.21941260 2.96097772 H -1.60974496 7.91895681 2.13903581 C -1.25982535 3.95873485 0.23495321 H -2.31166899 3.96608763 0.43109324 H -0.76725663 4.63150415 0.90551829 H -1.08299909 4.26774110 -0.77407979 C -1.60158608 2.80376048 5.01641055 H -1.46366658 3.10610053 6.03349890 H -2.25187582 1.95474830 4.98174701 H -0.65497598 2.54564737 4.58955348 C -4.83463181 3.38761573 -1.22846785 H -5.80618329 3.13212593 -0.86007584 H -4.38308037 4.10528852 -0.57582165 H -4.92357461 3.80436562 -2.20995076 C -6.18705085 4.34420011 8.82478687 H -6.43845702 3.30425386 8.83916526 H -5.13707659 4.45494198 8.65103334 H -6.44137539 4.78566613 9.76570492 C 2.04817441 0.33610667 -0.98540684 H 2.23376319 1.03426964 -1.77472634 H 2.91507713 0.26333941 -0.36244248 H 1.82746051 -0.62398865 -1.40302193 C -1.27395555 0.67576171 -3.54994651 H -1.80173997 0.57221588 -4.47494482 H -0.64266126 1.53855554 -3.59415426 H -0.67606165 -0.19537512 -3.38099832 C -8.34513104 0.07088165 3.13755896 H -8.57334179 0.32703029 4.15107153 H -7.93412834 0.92326097 2.63813301 H -9.23927960 -0.23848199 2.63786656 C -9.60956543 2.36482549 7.14993443 H -9.61792387 1.30209384 7.02571057 H -8.69721208 2.66136212 7.62383041 H -10.43936663 2.65939842 7.75784623 C -10.23795210 6.94938218 7.33987632 H -10.10129799 7.68139448 8.10824059 H -10.63066335 7.42123913 6.46350374 H -10.92259002 6.20015376 7.67873867 C -12.31391798 5.09481359 3.90175892 H -12.83386091 4.57492348 3.12440853 H -12.93441349 5.14850894 4.77181762 H -12.07602136 6.08444771 3.57171423 C -7.45452503 -4.87720415 2.90612284 H -8.34165984 -4.95688770 3.49903292 H -7.68063671 -5.12704265 1.89056672 H -6.71251139 -5.55013981 3.28225229 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