%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 C -3.99582500 0.82234200 4.67894900 O -2.83218800 0.66086000 4.96719400 O -4.46892500 1.52216300 3.64740100 Cl -5.36904800 -3.39862400 4.78157000 C -5.33140544 3.35904020 7.95261636 H -5.53438566 2.31287304 7.85652626 H -4.38626035 3.58173510 7.50316365 H -5.30460086 3.62343158 8.98909053 C -8.54026876 1.05545182 6.51411513 H -8.42920569 0.12652773 5.99482230 H -7.57832274 1.41009927 6.82035857 H -9.15796234 0.91075602 7.37575181 C -9.66013900 5.92875414 8.21608124 H -10.20460397 5.09214596 8.60149614 H -9.30688953 6.52917934 9.02824157 H -10.30176392 6.51493689 7.59189597 C -12.36186568 4.19704163 5.54323742 H -13.13735626 3.74020070 4.96460911 H -12.54035338 4.01843191 6.58301659 H -12.35298510 5.25098347 5.35877136 C -9.29901807 -1.92050335 -0.67694265 H -10.29236094 -1.52288816 -0.66845089 H -9.02529485 -2.17506908 -1.67952526 H -9.26010718 -2.79620470 -0.06331974 C -7.65880265 2.79830035 -0.62787120 H -7.76326588 2.69216348 -1.68745716 H -8.50132194 3.33027936 -0.23792303 H -6.76258576 3.34089072 -0.41040632 C -3.25571048 9.12861448 1.53765253 H -3.85943999 9.44144907 0.71148960 H -3.49218666 9.72104423 2.39672529 H -2.22195049 9.25388440 1.29158805 C -2.22220544 4.17739656 -1.60062307 H -3.24008761 4.45779923 -1.77437642 H -1.91635034 4.52450586 -0.63580817 H -1.59841331 4.61548365 -2.35153125 C 0.45395080 2.90478069 0.87244778 H -0.41773874 3.43308014 0.54693735 H 0.76592720 3.28312246 1.82346209 H 1.24012854 3.04022571 0.15937049 C 0.16453128 0.05118030 -3.26814042 H 0.03028594 0.28044761 -4.30463195 H 1.10507803 0.43849606 -2.93608877 H 0.14791750 -1.01006177 -3.13253344 C 1.78286242 -1.89216688 0.06588680 H 2.50495268 -1.39444427 -0.54710412 H 2.27722036 -2.35774545 0.89277665 H 1.27675315 -2.63677354 -0.51231241 C -1.74204404 4.72236708 3.48499749 H -0.98344506 4.38450155 2.81025719 H -1.29953508 5.33863337 4.23951832 H -2.21237640 3.87824022 3.94449430 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