%nproc=12 %Mem=12000MB %Chk=bh_c9_OAc #p SCRF(SMD,Solvent=acetone) M06/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 P -2.80352800 0.82571900 0.29691500 Pd -2.21472800 1.69493100 -1.83326700 C -2.37096200 1.82010000 1.78206100 C -2.02687000 3.16320300 1.59852500 C -2.37013600 1.28367500 3.07659600 C -1.70375600 3.95895600 2.69665600 H -1.99451100 3.58790700 0.59010500 C -2.04821100 2.08127400 4.16934200 H -2.62516400 0.23395100 3.23248300 C -1.71634300 3.42249800 3.98015200 H -1.43465300 5.00351200 2.54348700 H -2.05224000 1.65472800 5.17157500 H -1.45972500 4.04490900 4.83647000 C -2.08383500 -0.80899100 0.74746800 C -2.83395000 -1.91044700 1.16624200 C -0.68952300 -0.92851400 0.66976600 C -2.20168500 -3.10413300 1.51317900 H -3.91994800 -1.83834900 1.23317700 C -0.05861400 -2.11247800 1.03265400 H -0.09360500 -0.07754300 0.33172700 C -0.81512700 -3.20549300 1.45517600 H -2.79906100 -3.95559300 1.83701900 H 1.02655300 -2.18908000 0.97149300 H -0.32148600 -4.13794400 1.72702100 C -4.61136500 0.53656600 0.45785300 C -5.37101600 0.87106300 1.58187100 C -5.25374400 -0.04620200 -0.64308800 C -6.74184200 0.62169100 1.60669000 H -4.89531300 1.33318800 2.44660500 C -6.61867900 -0.30779300 -0.61274200 H -4.67042500 -0.29578300 -1.53237800 C -7.36695500 0.02894700 0.51406200 H -7.32255200 0.89200000 2.48782900 H -7.10161300 -0.76786900 -1.47376400 H -8.43805500 -0.16670200 0.53680700 C -2.17328100 4.44638800 -6.04548700 C -2.19185100 3.60517400 -4.94048600 C -1.25196500 2.56804900 -4.81758200 C -0.28852300 2.40261800 -5.82827400 C -0.26971400 3.25280500 -6.92645800 C -1.21152800 4.27569500 -7.04018100 H -2.91172400 5.24304200 -6.13095000 H -2.93658900 3.72031000 -4.15086400 H 0.44596700 1.60224200 -5.73525300 H 0.48386100 3.11736300 -7.70147300 H -1.19456600 4.93868400 -7.90408300 C -1.28802800 1.70738700 -3.66437300 C -0.90812400 0.63692500 -3.05122800 O -3.64506300 3.44527200 -1.78137400 C -3.09840400 4.58267300 -1.59839100 O -1.92099000 4.79486800 -1.26005500 C -4.00242700 5.77828300 -1.87414300 H -3.66975500 6.66306400 -1.31896900 H -3.95678700 6.02096000 -2.94654200 H -5.04967600 5.56061500 -1.63371400 C -0.25519700 -0.56960600 -2.94234100 C 0.28527400 -1.65720100 -2.79078200 C 0.87665400 -2.93892500 -2.62422500 C 0.17167900 -3.95528700 -1.95456500 C 2.16218500 -3.21559400 -3.12081000 C 0.74070500 -5.21058600 -1.78697500 H -0.82632200 -3.74121000 -1.57170400 C 2.72388600 -4.47378600 -2.94732100 H 2.71001600 -2.43101000 -3.64088700 C 2.01731000 -5.47417700 -2.28177100 H 0.18496300 -5.98907700 -1.26585700 H 3.72102900 -4.67607900 -3.33557100 H 2.46196600 -6.45927600 -2.14878100 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 O 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