%nprocshared=28 %mem=96GB %chk=F-G-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 -5.22988300 -1.25184400 -0.37534500 C -5.35176400 0.99866300 -0.46672200 C -6.14084000 -0.91355900 -1.47831200 C -6.22086000 0.47725200 -1.53073200 C -6.85411400 -1.71431700 -2.35592500 C -7.01570100 1.12305100 -2.46446200 C -7.65673700 -1.07192000 -3.30193000 H -6.78974900 -2.80024100 -2.30757800 C -7.73656600 0.32353800 -3.35500400 H -7.07483700 2.20969700 -2.50102300 H -8.23224300 -1.66651200 -4.00987200 H -8.37278900 0.79328700 -4.10364700 N -3.53389000 -2.00467300 1.86761500 C -4.17136300 -2.85401600 1.01304300 C -2.70092900 -2.52589000 2.80543200 C -4.01010000 -4.24603800 1.15353300 C -2.50648900 -3.88187400 2.96546300 H -2.16386200 -1.79476300 3.40671100 C -3.18710200 -4.76686800 2.12780900 H -4.55490800 -4.87914000 0.45740800 H -1.82345900 -4.23102400 3.73569800 H -3.06429300 -5.84355500 2.23080000 N -3.64514500 2.09120700 1.60294300 C -2.76483200 2.75078000 2.39773800 C -4.40406100 2.80588200 0.72602700 C -2.65344400 4.12466600 2.41501700 H -2.13318000 2.09664100 3.00641500 C -4.33923800 4.21316700 0.73120900 C -3.47589700 4.87807800 1.57411500 H -1.92706700 4.58992700 3.07678500 H -4.98144100 4.73925600 0.02904100 H -3.42502200 5.96531100 1.56732200 C -3.32596000 0.84220000 5.13177700 H -2.54653500 0.62181700 5.87664200 H -3.30822900 1.91686200 4.89607900 H -4.31190900 0.57073100 5.53116600 N -5.23409000 2.26135300 -0.21493400 N -4.98877800 -2.46822100 -0.01454800 N -4.75743900 -0.07392900 0.15468000 O -1.74307800 0.22376400 3.49861300 O -3.11104400 0.03259200 4.00281900 Pd -3.66755800 0.04678700 1.77272600 -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