%nprocshared=28 %mem=96GB %chk=B-F-1-ts-bis.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 -5.27522100 -1.31835300 -0.27951300 C -5.28818800 0.92044900 -0.37840200 C -6.17773800 -0.94855600 -1.38048100 C -6.18190600 0.44358500 -1.44568800 C -6.93206700 -1.71848200 -2.25147600 C -6.94011900 1.12282200 -2.38647200 C -7.70220800 -1.04239700 -3.20087200 H -6.92483800 -2.80595200 -2.19476600 C -7.70546500 0.35501800 -3.26768500 H -6.93914300 2.21072100 -2.43458400 H -8.31129400 -1.61150000 -3.90166300 H -8.31574200 0.85132200 -4.02079500 N -3.58271300 -2.15966600 1.96383500 C -4.20067400 -2.96264100 1.04493600 C -2.74968300 -2.72927300 2.86479600 C -3.98591600 -4.35370600 1.07528900 C -2.50000000 -4.08705200 2.91320000 H -2.29817600 -2.04119400 3.59558200 C -3.13602700 -4.92385000 1.99873600 H -4.51123300 -4.94643800 0.33047800 H -1.81548300 -4.47110700 3.66569500 H -2.96920400 -5.99957200 2.00739700 N -3.64771800 2.01157700 1.80724000 C -2.87134200 2.70378400 2.67728600 C -4.28404100 2.70894900 0.81996500 C -2.69504200 4.06967300 2.63142000 H -2.38578800 2.10669300 3.44309100 C -4.14340700 4.11080000 0.74648300 C -3.35322200 4.79769700 1.63978900 H -2.04937300 4.54538200 3.36517200 H -4.68237900 4.61479500 -0.05191100 H -3.24632400 5.87853100 1.56903400 C -4.80503600 0.17331100 4.07908100 H -4.55481100 -0.67803800 4.71414000 H -4.72114400 1.14484300 4.56576500 H -5.73047000 0.06456500 3.50018500 N -5.09165700 2.17796600 -0.14745500 N -5.04822700 -2.54502500 0.05477800 N -4.76141200 -0.16852700 0.26308500 O -2.25944900 -0.64658200 4.67504200 O -2.74457600 0.25083000 3.80653500 Pd -3.70545200 -0.08775800 1.97762900 -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