%nproc=4 %Mem=7000MB %Chk=bh_Pd-4-dialk #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -2.82822700 0.88629000 0.36655300 Pd -2.21791700 1.76349900 -1.73251900 C -2.43835200 1.85550600 1.88941100 C -2.07918800 3.20539900 1.75139300 C -2.47946400 1.28420100 3.17352600 C -1.78347300 3.97247400 2.88281000 H -2.01203600 3.65506100 0.76343400 C -2.18312900 2.05350700 4.29959100 H -2.74273600 0.23691500 3.29507900 C -1.83665900 3.40145100 4.15619200 H -1.50456500 5.01666200 2.76411800 H -2.21884500 1.60083500 5.28729800 H -1.60274400 3.99917600 5.03356900 C -2.10436100 -0.76228400 0.78769700 C -2.85434400 -1.84991000 1.25849000 C -0.71592700 -0.91171000 0.62757300 C -2.22682100 -3.06162000 1.56644200 H -3.92836100 -1.75646000 1.38801400 C -0.08920600 -2.11521200 0.95027400 H -0.12688100 -0.08380100 0.24106600 C -0.84453900 -3.19594000 1.41822100 H -2.82096200 -3.89790400 1.92629200 H 0.98473100 -2.21624200 0.81988000 H -0.35762300 -4.13839000 1.65482700 C -4.64835300 0.58772200 0.46112500 C -5.45745400 0.98172000 1.53656700 C -5.24916900 -0.04603000 -0.64268100 C -6.83498900 0.74114900 1.51265500 H -5.02045400 1.47795100 2.39697400 C -6.62123700 -0.29651000 -0.65938300 H -4.63705300 -0.34055800 -1.49210500 C -7.41949700 0.09900700 0.41933900 H -7.44898300 1.05612200 2.35269700 H -7.06838400 -0.79214500 -1.51722400 H -8.49000100 -0.08849100 0.40385500 C -2.04221700 4.33311600 -6.16265400 C -2.09186800 3.60035000 -4.97782600 C -1.27116500 2.46660700 -4.80049800 C -0.39830300 2.09104600 -5.84547900 C -0.35054100 2.83001000 -7.02586100 C -1.17109600 3.95305700 -7.18991300 H -2.68241900 5.20308500 -6.28675400 H -2.76889800 3.87703000 -4.17360700 H 0.23708400 1.21859100 -5.71643200 H 0.32638000 2.53079600 -7.82242300 H -1.13105700 4.52649900 -8.11240400 C -1.34224200 1.71865600 -3.56813500 C -0.97321800 0.64196900 -2.93432300 O -3.55935900 3.53703300 -1.64421600 C -3.01407000 4.68239200 -1.44921100 O -1.82737100 4.89644900 -1.13053300 C -3.94519800 5.88068300 -1.67733800 H -3.60221900 6.75337600 -1.11291700 H -3.93573100 6.14249300 -2.74412600 H -4.97872000 5.64410100 -1.40497400 C -0.29215900 -0.55542600 -2.91408900 C 0.28242700 -1.63441100 -2.82590700 C 0.92851600 -2.89670000 -2.71871600 C 0.31695300 -3.95154800 -2.00381700 C 2.18926800 -3.12149600 -3.31493000 C 0.95138600 -5.18675400 -1.89014600 H -0.65005000 -3.78639200 -1.53992400 C 2.81622800 -4.35996200 -3.19217000 H 2.66616200 -2.31683300 -3.86714700 C 2.20215400 -5.39673500 -2.48109400 H 0.46858700 -5.98778800 -1.33629400 H 3.78732500 -4.51738000 -3.65445700 H 2.69494700 -6.36085200 -2.38843400 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 **** C P H 0 6-311++G** **** 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