%nprocshared=24 %mem=96GB %chk=B-F-1-ts.chk #p opt(ts,calcfc,noeigentest) freq=noraman scrf=(solvent=chloroform,smd) nosymm cphf=maxinv=12000 m06/genecp gfinput gfprint pop=full scf=(maxcyc=400,xqc) Title Card Required 0 1 C -5.23177600 -1.23437100 -0.18492600 C -5.33051900 1.01275800 -0.28411500 C -6.13094600 -0.89394900 -1.29993200 C -6.19505100 0.49953200 -1.35969000 C -6.82754900 -1.69000500 -2.19479400 C -6.95796000 1.14783300 -2.31795600 C -7.60230700 -1.04389800 -3.16151200 H -6.77058400 -2.77638800 -2.14497600 C -7.66668100 0.35191600 -3.22165200 H -7.00069800 2.23498800 -2.36436700 H -8.16492500 -1.63548700 -3.88221900 H -8.27788800 0.82523600 -3.98867500 N -3.38535600 -2.01851700 1.97192200 C -4.09028800 -2.84723700 1.14712800 C -2.61040700 -2.55487700 2.94634700 C -3.97488000 -4.24226100 1.30504400 C -2.48278900 -3.91523700 3.13820400 H -2.08787700 -1.82125400 3.55832500 C -3.17850900 -4.78095200 2.29326900 H -4.54526800 -4.86628500 0.62121800 H -1.84573800 -4.28199600 3.93906100 H -3.10013800 -5.86040600 2.41032600 N -3.50364600 2.13785500 1.73324100 C -2.72095700 2.82233300 2.60239700 C -4.30243700 2.82840600 0.86827200 C -2.68541800 4.20039500 2.65449500 H -2.12036500 2.18961000 3.25439800 C -4.29433800 4.23700700 0.89314600 C -3.49383600 4.92666700 1.77891000 H -2.03469700 4.68895800 3.37529000 H -4.94235600 4.74695600 0.18448200 H -3.49559700 6.01512600 1.79075500 C -5.04658000 0.12335900 3.58660900 H -5.08143400 1.04889100 4.15454500 H -5.76657100 0.09995400 2.76217000 H -5.04855600 -0.78345300 4.18578700 N -5.13398700 2.27454400 -0.07181500 N -4.93155700 -2.45093900 0.13872100 N -4.80838900 -0.06263100 0.38509000 O -2.12133600 0.18032400 3.32914000 O -3.02513200 0.22925300 4.43600600 Pd -3.46603300 0.05967100 1.86323000 -C -H -N -O 6-31+g(d) ****** Pd 0 S 1 1.00 2.7870000 1.0000000 S 1 1.00 1.9650000 1.0000000 S 1 1.00 0.6243000 1.0000000 S 1 1.00 0.1496000 1.0000000 S 1 1.00 0.0436000 1.0000000 P 1 1.00 5.9990000 1.0000000 P 1 1.00 1.4430000 1.0000000 P 1 1.00 0.5264000 1.0000000 P 1 1.00 0.0899000 1.0000000 P 1 1.00 0.0262000 1.0000000 D 2 1.00 6.0910000 0.0376146 1.7190000 0.5200479 D 1 1.00 0.6056000 1.0000000 D 1 1.00 0.1883000 1.0000000 F 1 1.00 1.4720000 1.0000000 **** PD 0 PD-ECP 3 28 f-ul potential 5 0 598.3336444 -0.0563177 1 162.4298290 -20.1288036 2 51.5714771 -105.8197923 2 16.4888260 -42.5733345 2 5.8287656 -3.6165086 s-ul potential 5 0 73.3806304 3.0003651 1 14.7550438 32.4350093 2 17.8350204 459.0830383 2 12.7111477 -868.0629029 2 9.3292063 514.4726098 p-ul potential 5 0 55.6689877 4.9593099 1 64.2337771 21.1711029 2 17.6254952 605.0560092 2 11.9058155 -726.9641846 2 8.5100832 396.3274883 d-ul potential 5 0 49.9994728 3.0508745 1 39.7477547 22.2506580 2 11.4321366 674.8357698 2 9.1790080 -1040.8554048 2 7.5624429 505.9375147