%chk=Int3.chk %nprocshared=8 %mem=22GB #p opt freq=noraman b97d3/gen nosymm pseudo=read iop(1/8=1) Scan -1 1 Al -5.83131800 2.91961200 3.50953400 O -4.28141100 3.64269200 2.56051700 O -5.41930200 3.80559600 5.10043300 N -6.99788500 4.56830700 2.82618100 O -7.33641400 1.99334600 4.07094900 O -5.85708300 2.00981200 1.62346500 C -6.35030300 4.36621500 5.85059000 C -7.33047900 5.22397900 5.27919300 C -8.38530000 5.73591800 6.03805000 C -8.46147100 5.42501600 7.39082800 C -7.48431400 4.65974800 8.01992300 C -6.43814700 4.16369900 7.24604200 C -7.12221600 5.66365900 3.85395000 H -9.15100200 6.35101400 5.57518800 H -7.53644500 4.43815600 9.07974200 C -8.50371300 2.49503000 4.41617400 C -9.19558300 2.09023500 5.58063400 C -10.42521800 2.62379300 5.95876900 C -11.00163100 3.59472700 5.14501800 C -10.36212400 4.05325600 3.99815800 C -9.12246300 3.51859200 3.64741500 H -10.90654200 2.30088400 6.87459500 H -10.81077000 4.84206500 3.40012400 C -8.36189100 4.03976300 2.46477900 C -4.01560700 4.94482800 2.34447500 C -2.79381500 5.53659000 2.70884100 C -2.53226500 6.88080500 2.43319400 C -3.53428400 7.64541500 1.84443600 C -4.78968900 7.11921500 1.55787200 C -5.03002100 5.76555900 1.81698100 H -1.57512900 7.31397700 2.69928000 H -5.57164900 7.75043000 1.14619100 C -6.37465800 5.14308100 1.57087600 C -6.60811600 1.09050900 0.99767900 C -7.58573800 1.40448100 0.02292000 C -8.46804700 0.46122600 -0.50675200 C -8.31930600 -0.86603200 -0.12935300 C -7.25499600 -1.26138400 0.67098000 C -6.39171100 -0.29856100 1.20189900 H -2.84707700 -1.91366000 1.87805300 H -9.22447600 0.76384500 -1.22153000 H -7.07601700 -2.31435000 0.86781300 H -4.81408600 -0.18217600 -0.55750700 Al -3.83945300 1.94014700 1.74404300 H -2.84114100 -0.61852300 3.08957400 O -2.01270400 1.89059100 1.94901800 N -3.88833500 -0.14578100 1.32357000 O -3.86257100 2.41166600 -0.05875400 H -8.19940100 3.24162600 1.74332500 C -1.12449000 1.01607500 1.53468800 C -1.39154400 -0.37961500 1.54341800 C -0.45913500 -1.31217100 1.08559200 C 0.76050500 -0.86675300 0.59020700 C 1.06586100 0.48929000 0.52740000 C 0.12801100 1.40495500 0.99848800 C -2.73721200 -0.82928300 2.02348800 H -0.69419300 -2.37339700 1.09223400 H 2.00069800 0.83457400 0.10123200 C -2.96947900 1.86859500 -0.86690200 C -2.09521300 2.64373000 -1.65841400 C -1.09142500 2.07889800 -2.43970200 C -0.97202900 0.69115700 -2.44944600 C -1.82623200 -0.12829300 -1.71999100 C -2.82243800 0.45600200 -0.93298200 H -0.40512300 2.70786300 -2.99490000 H -1.69080200 -1.20540700 -1.73284500 C -3.81326500 -0.39302400 -0.16987400 H -3.60471100 -1.46086300 -0.32844500 H -6.18054900 6.21965400 3.80964400 H -7.92931600 6.34137800 3.53875500 H -8.92773600 4.83972200 1.96603200 C -5.14153600 -0.76760700 1.88816300 H -5.06576900 -1.85743600 1.78393700 H -5.16915700 -0.53886600 2.95182100 H -6.27220700 4.31497500 0.87157300 H -7.06611600 5.88515500 1.14694900 O -5.04217700 0.22598600 5.31473100 C -4.71995100 -0.75933500 6.32271900 C -5.86436800 -1.77454200 6.28659800 H -3.75832700 -1.21315000 6.06383700 C -6.16581300 -2.39646700 7.64850900 H -6.71758700 -3.33397300 7.53249100 H -6.84270700 -1.69834600 8.16663100 C -4.60068800 -0.13594100 7.71283600 H -3.84790900 0.65516600 7.66573300 H -5.54987700 0.34340800 7.97201500 C -4.88668800 -2.57940300 8.47138400 C -4.20560700 -1.21191200 8.74740100 H -4.20726100 -3.23411100 7.90834700 H -5.11092100 -3.09699200 9.41211000 H -4.47788100 -0.84993600 9.74704700 H -3.11559800 -1.34073900 8.74651900 H -6.74409500 -1.32622100 5.82620800 I -5.36904800 -3.39862400 4.78157000 C -3.99582500 0.82234200 4.67894900 O -2.83218800 0.66086000 4.96719400 O -4.46892500 1.52216300 3.64740100 H -2.06303907 4.97086369 3.24811856 H -5.66917721 3.60461788 7.73697354 H -9.29431175 5.77501588 7.96421824 H -8.74026726 1.37126227 6.22922154 H -11.94672912 4.01321833 5.42170292 H -9.00001504 -1.59868417 -0.50982113 H -7.63650370 2.37291392 -0.42925311 H -2.18344801 3.70932950 -1.61826056 H -0.18234102 0.24649786 -3.01827914 H 1.47084425 -1.57921589 0.22590660 H 0.35447566 2.44704168 0.91091460 H -3.34072967 8.67594970 1.63128125 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