%nprocshared=24 %mem=96GB %chk=I1_6-NCMe2.chk #p cphf=(maxinv=12000,conver=7) scf(xqc) iop(1/8=3) nosymm opt scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman Fac complex 2 6 Fe 0.04186200 0.87569400 -0.98428800 N 0.05164000 -1.17186500 -0.33549100 C -1.03065700 -1.97124900 -0.30183700 C 1.20328700 -1.59369900 0.22204300 C -1.00423400 -3.23762300 0.27125100 H -1.93381300 -1.57205200 -0.75036200 C 1.30178100 -2.84385600 0.83333300 C 0.18649600 -3.68036000 0.85195800 H -1.89875000 -3.85155100 0.27223300 H 2.24019000 -3.14770500 1.28675100 H 0.24233700 -4.65782400 1.32198000 N 0.14902400 3.62492600 3.88706000 C -0.87395900 2.79850500 3.59580600 C 0.18785900 4.18168000 5.10848000 C -1.88749400 2.50987600 4.51975800 C -0.77620700 3.94884500 6.09055800 H 1.02679500 4.84581900 5.30591400 C -1.83781200 3.09396400 5.78538100 H -2.70131400 1.84738300 4.24164000 H -0.69646900 4.42933100 7.06100500 H -2.61492300 2.89127800 6.51727200 N 1.43565300 0.92356300 -2.59152900 C 1.12565900 0.66843800 -3.87525800 C 2.70705700 1.20850300 -2.24640100 C 2.08413400 0.69440900 -4.88247000 H 0.08419400 0.44020500 -4.08093300 C 3.72161100 1.24543200 -3.20135200 C 3.40515300 0.99003000 -4.53616600 H 1.80068600 0.48274200 -5.90795200 H 4.73991100 1.46438600 -2.89623900 H 4.18153700 1.01236300 -5.29541100 N 2.02700000 0.75756500 0.08567200 N -0.26652700 0.80490400 2.22786500 C 2.95212200 1.51380000 -0.78957800 H 2.77416400 2.58088100 -0.62061300 H 3.99877500 1.30909100 -0.52925300 C 2.39840200 -0.67857200 0.10556500 H 3.11605900 -0.88336300 0.90870200 H 2.90245200 -0.91733200 -0.83717400 C -0.85284400 2.15285200 2.22680500 H -1.86838700 2.06095600 1.83057000 H -0.28064500 2.78749400 1.55207200 C 1.16837300 0.69976200 2.49221500 H 1.40682100 -0.36159100 2.58594400 H 1.41779200 1.16202700 3.45884000 C 2.06445900 1.35975400 1.44771800 H 3.09496100 1.30840500 1.82885600 H 1.80944100 2.41579300 1.33985500 C -1.07316500 -0.23692200 2.65133800 H -2.13253600 -0.14391800 2.43136400 H -0.62214700 -1.22290000 2.66056200 N -2.01443500 0.90090900 -1.61622800 C -3.10611600 0.94560400 -1.99800900 C -4.47473300 0.99353400 -2.47658100 H -4.84104400 -0.02437600 -2.64525800 H -4.51467300 1.55551100 -3.41542100 H -5.10617400 1.48843000 -1.73140300 N 0.00919500 3.04171400 -0.92022500 C -0.00377500 4.19419500 -1.02576200 C -0.01512700 5.64008300 -1.14384900 H -0.90116900 5.95804700 -1.70301900 H -0.03740600 6.08658700 -0.14416900 H 0.88603000 5.97280800 -1.66947500 -C -H -O -N -S -Cl 6-31+g(d) ****** Fe 0 S 1 1.00 6.4220000 1.0000000 S 1 1.00 1.8260000 1.0000000 S 1 1.00 0.7135000 1.0000000 S 1 1.00 0.1021000 1.0000000 S 1 1.00 0.0363000 1.0000000 P 1 1.00 19.4800000 1.0000000 P 1 1.00 2.3890000 1.0000000 P 1 1.00 0.7795000 1.0000000 P 1 1.00 0.0740000 1.0000000 P 1 1.00 0.0220000 1.0000000 D 3 1.00 37.0800000 0.0329000 10.1000000 0.1787418 3.2200000 0.4487657 D 1 1.00 0.9628000 1.0000000 D 1 1.00 0.2262000 1.0000000 F 1 1.00 2.4620000 1.0000000 ***** FE 0 FE-ECP 2 10 d-ul potential 3 1 392.6149787 -10.0000000 2 71.1756979 -63.2667518 2 17.7320281 -10.9613338 s-ul potential 5 0 126.0571895 3.0000000 1 138.1264251 18.1729137 2 54.2098858 339.1231164 2 9.2837966 317.1068012 2 8.6289082 -207.3421649 p-ul potential 5 0 83.1759490 5.0000000 1 106.0559938 5.9535930 2 42.8284937 294.2665527 2 8.7701805 154.4244635 2 8.0397818 -95.3164249