%nproc=24 %Mem=40000MB %Chk=bh_int7 #p SCRF(SMD,Solvent=acetone) M06/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Pd 7.65132300 11.82985400 4.05510300 Pd 9.33509900 11.57212400 6.13004500 C 7.84011900 12.68532400 7.15001800 H 7.84584300 12.30796900 8.17637000 H 8.13544000 13.73820900 7.06429900 C 6.76193300 12.25697800 6.32250600 C 6.22319900 12.94263200 5.21134900 H 6.49713300 13.99388000 5.06603200 H 5.20378100 12.69360800 4.90604600 P 10.89059700 11.59740300 7.89010200 H 6.27102300 11.32200300 6.60902500 C 12.42718900 12.51447000 7.49654400 C 12.65069100 12.90452200 6.17393500 C 13.36882800 12.84928500 8.47836700 C 13.80602900 13.60174500 5.82914800 H 11.90403800 12.66218800 5.41422800 C 14.52104200 13.54692900 8.13362300 H 13.19738200 12.56429300 9.51746900 C 14.74144800 13.92123100 6.80863600 H 13.97085600 13.89986300 4.79458100 H 15.24900400 13.80273600 8.90195200 H 15.64279300 14.47161600 6.54287200 C 11.41540900 9.89749300 8.32564800 C 12.74326600 9.50746700 8.51325400 C 10.39602900 8.94847000 8.48218300 C 13.04420000 8.19314900 8.86645300 H 13.55106400 10.22757100 8.38289700 C 10.69705300 7.64162000 8.84835400 H 9.35638600 9.24270500 8.31945400 C 12.02464000 7.26227800 9.04167100 H 14.08343500 7.89874800 9.00713300 H 9.89610200 6.91484600 8.97538300 H 12.26385400 6.23712600 9.32068800 C 10.41637000 12.32999900 9.50476600 C 10.35707700 11.60319100 10.69604300 C 10.06801100 13.68762600 9.51633500 C 9.95719100 12.22392000 11.87857900 H 10.63218000 10.54865800 10.70932300 C 9.67604800 14.30578500 10.69735400 H 10.11236600 14.26752900 8.59246400 C 9.61720100 13.57274100 11.88187700 H 9.91933200 11.64788300 12.80208900 H 9.41238800 15.36233200 10.69390200 H 9.30599400 14.05535800 12.80711300 P 6.40029800 12.11912100 2.10550900 C 5.42457300 13.66875500 2.03244700 C 6.12776500 14.88040400 2.07784600 C 4.02885300 13.69236600 2.00997500 C 5.44574300 16.09082600 2.07722500 H 7.21939200 14.87217000 2.11330700 C 3.34618600 14.90845000 2.02046500 H 3.46428000 12.76049200 1.98199100 C 4.05128600 16.10653000 2.04888900 H 6.00299000 17.02606100 2.10436600 H 2.25735500 14.91457300 2.00272300 H 3.51655300 17.05508800 2.05419900 C 7.29051500 12.10950700 0.49956500 C 8.43498600 11.31372100 0.38557200 C 6.85189200 12.83700500 -0.61283500 C 9.12401400 11.23796200 -0.82080500 H 8.79030300 10.75675100 1.25467000 C 7.54780500 12.76702600 -1.81625900 H 5.96025300 13.46055900 -0.54361200 C 8.68376000 11.96812200 -1.92194500 H 10.01451200 10.61583200 -0.89613800 H 7.20095700 13.34037900 -2.67468000 H 9.22882700 11.91774400 -2.86334200 C 5.15457800 10.78663100 1.91937200 C 4.52756900 10.51118200 0.69880000 C 4.81009000 10.03774300 3.04897600 C 3.56944200 9.50662000 0.61391800 H 4.78629300 11.08557100 -0.19174700 C 3.84985900 9.03307500 2.96291100 H 5.30746400 10.24433300 3.99961900 C 3.22953100 8.76752600 1.74549100 H 3.08633900 9.29972800 -0.33985800 H 3.59061900 8.45358300 3.84767000 H 2.48117800 7.97957400 1.67490000 C 9.44404800 10.82538000 4.03218800 C 10.50763200 10.28130200 4.41050500 C 11.71789600 9.53509300 4.61334000 C 11.66780800 8.25549700 5.19277600 C 12.96720300 10.05559000 4.23728700 C 12.83196200 7.52312100 5.38851800 H 10.70279200 7.84758000 5.49490900 C 14.12966300 9.32251300 4.44801800 H 13.01603500 11.03964700 3.77188300 C 14.06770100 8.05464100 5.02261700 H 12.77371600 6.53237100 5.83827500 H 15.09036200 9.74204500 4.15223800 H 14.97980800 7.48222100 5.18458900 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