%nprocshared=28 %mem=115GB %chk=NiIRdppf_scanCI_s19ts_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) TS A-11 I 0 1 Ni -0.24104200 1.15547600 -0.23423800 Fe 1.49304300 4.24264600 -2.21625300 P 0.59383500 2.89068300 0.79716900 P 0.06833200 1.15704500 -2.38921600 C 1.75839600 3.88598300 -0.20931000 C 0.31048900 2.82386900 -3.10903300 C -1.19500600 0.42377500 -3.52503800 C -1.41959300 -0.96276100 -3.44991000 H -0.77633000 -1.57831300 -2.82424200 C -2.44871100 -1.55769700 -4.17870800 H -2.60611200 -2.63104800 -4.11121900 C -3.27503400 -0.77705500 -4.99244300 H -4.08146000 -1.23917500 -5.55525200 C -3.05471800 0.59836600 -5.08071500 H -3.68560400 1.21080600 -5.72023400 C -2.02133900 1.19583500 -4.35464000 H -1.85961900 2.26681500 -4.43349000 C 1.59438800 0.27426800 -2.95150700 C 1.84030300 -0.00178000 -4.30611500 H 1.10490000 0.27883700 -5.05523400 C 3.01855200 -0.64001600 -4.69534600 H 3.19816100 -0.84811500 -5.74704100 C 3.96269100 -1.01595100 -3.73504500 H 4.87858400 -1.51586400 -4.03923000 C 3.71924600 -0.75975100 -2.38426800 H 4.44126800 -1.06321000 -1.63074800 C 2.53863400 -0.12264300 -1.99526200 H 2.32979800 0.05528100 -0.94457300 C -0.47304100 3.96689000 -2.72489100 H -1.27303100 3.96162000 -1.99948100 C 0.03312600 5.11240000 -3.40355700 H -0.31915500 6.12818200 -3.28104400 C 1.13486500 4.69487200 -4.20896100 H 1.76881400 5.33996100 -4.80353600 C 1.30413500 3.29012300 -4.03512400 H 2.08591000 2.68427200 -4.47062600 C 2.84249100 3.32806100 -0.96966000 H 3.09048000 2.27871500 -1.03344400 C 3.48792800 4.38321500 -1.67626000 H 4.30927900 4.26882800 -2.37149200 C 2.81000600 5.60074500 -1.36749600 H 3.02627000 6.57442500 -1.78777000 C 1.75149300 5.29945500 -0.46105800 H 1.02762600 5.99945400 -0.06809800 C -0.61943300 4.19718300 1.30776400 C -0.32031600 5.16336300 2.28147300 H 0.64469000 5.14618700 2.77995400 C -1.25681200 6.14229200 2.61814500 H -1.01276900 6.88292300 3.37550200 C -2.50543000 6.16921200 1.98985800 H -3.23399000 6.92974800 2.25814500 C -2.81560500 5.20921900 1.02458000 H -3.78689900 5.21043300 0.53694000 C -1.87773800 4.23104800 0.68990800 H -2.12993600 3.47757200 -0.04826200 C 1.55136900 2.64622500 2.35591300 C 0.97306400 1.82844700 3.34023300 H 0.01325600 1.35868600 3.14580700 C 1.62806800 1.60290100 4.55008600 H 1.16635400 0.97042300 5.30375000 C 2.88102300 2.17650700 4.78553100 H 3.39695100 1.99324800 5.72442200 C 3.47005200 2.98007900 3.80762500 H 4.44493300 3.42758200 3.98427100 C 2.80859400 3.21769300 2.59978300 H 3.27117200 3.85108000 1.84888200 I 0.20795200 -1.07783600 1.03919000 C -2.00503800 -0.59125000 0.12727000 H -1.98363200 -0.60838700 -0.95926100 H -2.40571700 -1.52377800 0.51401900 C -2.62858600 0.64201300 0.75334200 H -1.90835500 1.48974800 0.76386800 H -2.84723600 0.44353900 1.80806100 C -3.86895300 1.06408500 -0.00327900 C -3.74485800 1.64856500 -1.27183800 C -5.14980100 0.87316500 0.52861700 C -4.87184800 2.03230500 -1.99519800 H -2.75144500 1.78417300 -1.68834900 C -6.28168200 1.26562600 -0.19003400 H -5.26076400 0.42037100 1.51134700 C -6.14687100 1.84455300 -1.45388600 H -4.75162200 2.46906600 -2.98277400 H -7.26963500 1.11665500 0.23810800 H -7.02863800 2.14471200 -2.01369400 I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** Ni Fe P C H 0 6-311+G(d,p) **** I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657