%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.398314.ax4-login/rwf # opt(calcall,ts,noeigentest,cartesian,maxcycles=3) wb97xd/gen scrf=(cpcm,solvent=dichloromethane) integral=(acc2e=13,grid=ultrafine) freq TS23, Def2-TZVPPD 0 1 C -1.74963100 -0.05338200 0.01795000 C -3.26611600 -0.20735800 -0.24458800 C -3.99116400 1.12335200 -0.28025000 C -3.38202900 1.98079300 -1.39512800 C -1.86206200 2.11673200 -1.27537200 C -1.14372100 0.77097100 -1.12700500 C -3.70645400 -1.28439900 0.73304400 H -3.35610200 -0.64386700 -1.24746100 H -3.91171000 1.63048100 0.68439500 H -5.05469300 0.96512300 -0.46809000 H -3.62615700 1.51755800 -2.35636100 H -3.83920700 2.97103000 -1.39960500 H -1.61370900 2.75311200 -0.42442700 H -1.47072800 2.62494400 -2.15795100 H -1.23508800 0.20490800 -2.05904600 H -0.08005700 0.93753600 -0.95405900 C -1.42703300 0.59379900 1.36764800 C -1.30059700 -1.50183600 -0.03153200 H -4.68189500 -1.70405500 0.48663700 H -3.75996400 -0.91134100 1.75429700 C -2.67302500 -2.40498200 0.61889300 C -0.79489900 -2.23773300 1.02611900 H -1.13576600 -1.90987300 -1.02282000 H -2.83188300 -3.11137700 -0.18932800 H -2.60512000 -2.98451900 1.54258300 H -0.34982200 0.58570800 1.53656600 H -1.74235800 1.63254200 1.38613500 H -1.90701200 0.09655800 2.21019200 O 1.71024300 -0.76555400 0.42577700 H -0.77484200 -1.78001700 2.00789100 C -0.12576700 -3.54895500 0.87828400 H -0.36917300 -4.21920000 1.70047200 H -0.33925400 -4.01532400 -0.08144100 H 0.94689500 -3.33777500 0.91874900 S 2.38878100 -1.03825400 -0.94136100 O 1.71837400 -2.17795600 -1.48928300 O 2.41907400 0.16189800 -1.73040700 C 4.03913300 -1.46181300 -0.50798500 H 4.57867300 -1.66264300 -1.43029800 H 4.48024000 -0.61668000 0.01640400 H 4.01562100 -2.34376800 0.12607800 H 2.07174500 0.04687000 0.92989000 Cl 2.68201600 1.46065800 2.00523700 H 2.58044600 2.60349900 0.02120600 H 0.74274800 3.04209100 1.69860100 O 0.26451300 3.66474900 1.14027700 H 0.70005500 3.54557100 0.28602400 O 2.24711400 2.92218500 -0.83112600 H 2.17899900 2.11009100 -1.34484300 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 **** S 0 S 7 1.00 60700.9281040 0.54695944225E-03 9102.6106854 0.42297224557E-02 2071.4166009 0.21747824159E-01 586.02476821 0.85100053589E-01 190.55395021 0.24799128459 67.630384260 0.46703640406 25.127306905 0.36434587550 S 3 1.00 112.57463010 0.21670040240E-01 34.795554217 0.93602301760E-01 6.5115556215 -0.26068001422 S 2 1.00 3.2399032261 1.2842089435 1.5477160881 0.66036416584 S 1 1.00 0.40541030112 1.0000000 S 1 1.00 0.14550651059 1.0000000 S 1 1.00 0.50178839540E-01 1.0000000 P 5 1.00 564.36716027 0.24796796317E-02 133.42624379 0.19677930250E-01 42.468271189 0.89980008258E-01 15.616527580 0.25705880575 6.1093988469 0.43515167292 P 1 1.00 2.4404160198 1.0000000 P 1 1.00 0.83882201296 1.0000000 P 1 1.00 0.31288746900 1.0000000 P 1 1.00 0.10770109004 1.0000000 P 1 1.00 0.30359833649E-01 1.0000000 D 1 1.00 3.7560000000 1.0000000 D 1 1.00 0.81200000000 1.0000000 D 1 1.00 0.27300000000 1.0000000 D 1 1.00 0.81547024970E-01 1.0000000 F 1 1.00 0.55700000000 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 ****