%nprocshared=24 %mem=96GB %chk=Dimer-realA-11.chk #p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) Fac complex 4 11 Fe -0.93514000 0.05576200 -0.48662300 N -0.16491400 -1.64924300 0.54851200 C -0.91260900 -2.65398600 1.03922400 C 1.17814300 -1.70292600 0.63333200 C -0.34305500 -3.76103700 1.65418700 H -1.98664300 -2.55168100 0.92709600 C 1.81847600 -2.78227100 1.24225300 C 1.04876800 -3.82317200 1.75917400 H -0.97756900 -4.55391300 2.03520000 H 2.90190500 -2.79666300 1.30700200 H 1.52802500 -4.67202500 2.23776900 N -2.16939500 1.12505300 3.77408600 C -2.13411700 2.37350700 3.25778500 C -2.57220700 0.84699800 5.02781500 C -2.52317100 3.45060100 4.03457100 C -2.96851000 1.89415700 5.84403100 H -2.55629500 -0.19299800 5.33078900 C -2.94359500 3.20204700 5.34411200 H -2.49005400 4.45382100 3.62539800 H -3.28486800 1.68544900 6.85934200 H -3.24592200 4.02874400 5.97899400 N -0.82461100 2.05592200 -1.30927500 C -1.86160700 2.86303900 -1.59253200 C 0.42443800 2.42181000 -1.66541400 C -1.69247800 4.08507600 -2.23293200 H -2.84076200 2.50672300 -1.29207600 C 0.66986600 3.63389400 -2.30538700 C -0.40241900 4.47718800 -2.59363700 H -2.55539900 4.70789800 -2.44320500 H 1.68694100 3.90433800 -2.56951600 H -0.23313000 5.42481700 -3.09608500 N 1.16916900 0.66138800 -0.14211900 N -0.98258400 0.93879900 1.78483600 C 1.52235700 1.43517900 -1.35424000 H 2.48159500 1.95088000 -1.22803400 H 1.61713400 0.73481900 -2.18679700 C 1.95542200 -0.58789500 -0.02309000 H 2.89199200 -0.40594600 0.51584900 H 2.21115500 -0.92297000 -1.03213000 C -1.65120300 2.27270700 1.83704700 H -2.51282800 2.27868100 1.16354100 H -0.97580800 3.07828700 1.55322200 C 0.44626500 1.03439500 2.20772600 H 0.76320000 0.04269600 2.53193300 H 0.56391400 1.71371400 3.06080300 C 1.29771500 1.52897500 1.05842400 H 2.34866800 1.57802500 1.36711600 H 0.99104100 2.53784400 0.77550900 C -1.75138600 0.13374200 2.73933200 H -1.16249000 -0.65928700 3.19274400 H -2.65637600 -0.25894700 2.27518700 Cl -3.25594600 -0.13676900 -0.28270100 Fe -0.31308700 -1.57807500 -3.59222700 N -1.28707500 -3.16833300 -2.71824600 C -0.64040600 -4.15837500 -2.07367000 C -2.63293800 -3.13487500 -2.74007200 C -1.32394600 -5.17960200 -1.43003500 H 0.44264200 -4.10900800 -2.08286100 C -3.38030400 -4.13602800 -2.11809100 C -2.72107000 -5.16920200 -1.45697300 H -0.77016300 -5.95887100 -0.91839500 H -4.46425500 -4.09276300 -2.15774400 H -3.28810100 -5.95454500 -0.96622200 N 0.82352600 -4.38240800 -6.70051300 C 0.94221300 -3.24265600 -7.41773900 C 1.15699200 -5.59911200 -7.17214800 C 1.42815400 -3.29029300 -8.71199200 C 1.64973600 -5.69578800 -8.46317500 H 1.01437900 -6.44098400 -6.50517300 C 1.78679200 -4.53559000 -9.23559400 H 1.51847800 -2.37807000 -9.29041700 H 1.91548600 -6.66950900 -8.85767200 H 2.16592500 -4.60393100 -10.25013300 N -0.17625000 0.29435400 -4.57699500 C 0.97095200 0.88012100 -4.96378800 C -1.34435300 0.95591600 -4.71339700 C 0.99889000 2.15297600 -5.51943900 H 1.87779900 0.30626100 -4.81296200 C -1.39070400 2.23215200 -5.27028500 C -0.20510000 2.84094000 -5.67641300 H 1.94643500 2.58923700 -5.81681100 H -2.34743600 2.73275500 -5.37685900 H -0.21992600 3.83832300 -6.10501500 N -2.42346300 -1.20125200 -4.30313600 N -0.30099000 -2.75929100 -5.47287700 C -2.58530100 0.26233200 -4.20719700 H -3.46655600 0.60326400 -4.76392200 H -2.72595400 0.52361200 -3.15615300 C -3.31176900 -1.95345900 -3.39548000 H -4.21348500 -2.28790600 -3.92149700 H -3.63225900 -1.28363800 -2.59392100 C 0.49886700 -2.09777400 -6.55492700 H 1.37533100 -1.61311000 -6.11800700 H -0.08945300 -1.35486000 -7.09026400 C -1.73298400 -2.94000400 -5.90030600 H -2.15241400 -3.73928000 -5.28816600 H -1.78247700 -3.25895100 -6.94647600 C -2.50910700 -1.65581900 -5.71127600 H -3.55531800 -1.81111000 -6.00104400 H -2.10472300 -0.86722000 -6.34886100 C 0.33770300 -4.08608500 -5.32884000 H -0.36559000 -4.84552800 -4.99765600 H 1.20326400 -4.02855500 -4.67016000 Cl 2.01404500 -2.01852800 -3.33934900 O -0.59197600 -0.67325800 -2.07930200 -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