%nprocshared=64 %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.371354.ax3/rwf # opt(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,solvent=methanol) integral=(acc2e=12,grid=ultrafine) Title Card Required 1 1 C 1.37484700 1.17277300 -0.17496100 C 2.29363200 1.53000000 0.97194400 H 1.75498700 1.42695600 1.91691400 H 2.60917500 2.56875900 0.88230200 C 3.55010100 0.65046800 0.98144400 H 4.14195400 0.89275200 0.09170300 C 3.23772900 -1.39919100 -0.30296200 H 3.37993300 -0.67732400 -1.11378800 C 1.87364800 -2.09334600 -0.48395300 H 1.65486600 -2.61976200 0.45182900 C 0.73041300 -1.12159600 -0.77980200 C -0.64405400 -1.74074300 -0.60684500 H -0.66172100 -2.32202600 0.31841700 C -1.70673600 -0.64965500 -0.46517200 H -2.62042000 -1.12870100 -0.13065200 C -1.30727700 0.36349300 0.57761100 H -1.04929000 -0.08527800 1.52398100 C -1.00525600 1.82769100 0.40113800 H -0.82197000 2.26389000 1.38068600 H -1.86415200 2.32627100 -0.04449000 C 0.19538800 2.09241700 -0.51448700 H -0.09328700 1.89346200 -1.54198000 O 0.72779700 -0.05405800 0.15100600 H 0.85181200 -0.73012200 -1.79441600 H 1.95990000 1.04310300 -1.08654600 O 3.23433700 -0.73586800 0.95235700 C 4.38848000 -2.39036700 -0.33183200 H 4.47487800 -2.87550900 -1.30322400 H 5.32049000 -1.86287400 -0.13282300 H 4.25464600 -3.15314600 0.43760200 C 4.38799500 0.91021600 2.21720800 H 5.30756400 0.32784200 2.18097700 H 4.64613700 1.96689800 2.28784200 H 3.83331000 0.63115900 3.11419800 O 1.86482000 -2.98667600 -1.57845200 H 2.31046500 -3.79731900 -1.33326900 Cl 0.61117100 3.82771500 -0.48074000 H -0.89767100 -2.41234300 -1.42160400 Br -2.19393600 0.14939000 -2.17929500 O -3.10749000 0.58313800 1.34712000 C -3.20634100 1.35205200 2.56401800 H -4.19901500 1.21229600 2.98407700 H -2.45923600 0.95506200 3.24444400 H -3.02357500 2.40612500 2.36912300 H -3.73224300 0.92902100 0.69977000 H -3.89813300 -1.28393400 1.96340600 O -4.20366600 -2.12839100 2.30091100 C -3.18550000 -3.09169500 2.10347600 H -3.50640900 -4.01152900 2.58797900 H -3.02667500 -3.30494100 1.04131100 H -2.23727600 -2.77885300 2.54965200 H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 1.4070000000 1.0000000 P 1 1.00 0.38800000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 D 1 1.00 1.0570000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 **** Cl 0 S 7 1.00 69507.9909450 0.54314897497E-03 10426.1568800 0.41990463961E-02 2373.2334061 0.21592141679E-01 671.56420071 0.84598850094E-01 218.41999790 0.24757249724 77.572249714 0.47016930228 28.888815277 0.37436370716 S 3 1.00 127.10527185 0.25182166603E-01 39.339582961 0.10786112456 7.6740679989 -0.27408821574 S 2 1.00 3.8745627630 1.3213875014 1.8385832573 0.68636955368 S 1 1.00 0.50229057542 1.0000000 S 1 1.00 0.17962723420 1.0000000 S 1 1.00 0.61133095854E-01 1.0000000 P 5 1.00 666.50423284 0.23632663836E-02 157.64241690 0.18879300374E-01 50.262520978 0.87206341273E-01 18.536078105 0.25285612970 7.2940532777 0.43507154820 P 1 1.00 2.9433248995 1.0000000 P 1 1.00 1.0404970818 1.0000000 P 1 1.00 0.38456415080 1.0000000 P 1 1.00 0.13069642732 1.0000000 P 1 1.00 0.35381580722E-01 1.0000000 D 1 1.00 4.6100000000 1.0000000 D 1 1.00 1.0110000000 1.0000000 D 1 1.00 0.33900000000 1.0000000 D 1 1.00 0.99601358790E-01 1.0000000 F 1 1.00 0.70600000000 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690E-03 84701.7231790 0.18348332508E-02 19276.2719000 0.95465849860E-02 5456.4284576 0.38877142153E-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709E-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 S 1 1.00 0.52769579657E-01 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 P 1 1.00 0.29005224647E-01 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655000 1.0000000 D 1 1.00 0.22031490000 1.0000000 D 1 1.00 0.75865567476E-01 1.0000000 F 1 1.00 0.57083312000 1.0000000 **** ! Elements References ! -------- ---------- ! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. ! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. ! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. ! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. ! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366. !