%nprocshared=28 %mem=96GB %chk=Dimer-realA-5.chk #p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) Fac complex 4 5 Fe -0.84077100 0.19369800 -0.42436300 N -0.50560500 -1.58350800 0.39065300 C -1.40733000 -2.48757900 0.81693700 C 0.81596600 -1.83351000 0.53602200 C -1.02484400 -3.67048200 1.43302300 H -2.44664400 -2.23204000 0.65504200 C 1.26706100 -3.00019900 1.15118500 C 0.33603400 -3.92716900 1.61295700 H -1.78249100 -4.37352200 1.76093200 H 2.33366300 -3.16765300 1.26219900 H 0.66646000 -4.84105700 2.09731600 N -2.16924500 1.16663100 3.60105100 C -2.03923000 2.42152000 3.11673000 C -2.59531400 0.88825700 4.84727700 C -2.35744700 3.50527300 3.91495100 C -2.92194000 1.94235400 5.68528700 H -2.65318500 -0.15721000 5.12557300 C -2.80454700 3.25619600 5.21566200 H -2.24944600 4.51271100 3.52983200 H -3.25741100 1.73314600 6.69430500 H -3.05367900 4.08714600 5.86770700 N -0.73714500 2.01717900 -1.27762100 C -1.73670400 2.87882400 -1.53496500 C 0.51827200 2.31073600 -1.69121400 C -1.52167800 4.08071700 -2.19861200 H -2.72314700 2.57902700 -1.20389200 C 0.80516400 3.49862500 -2.35591400 C -0.22829600 4.39826300 -2.61366800 H -2.35787700 4.74529900 -2.38731700 H 1.82459400 3.70600800 -2.66382300 H -0.02688600 5.32917000 -3.13501700 N 1.11822400 0.50784100 -0.19490800 N -0.96840000 0.94273900 1.62296000 C 1.55545400 1.26077400 -1.40182500 H 2.54379700 1.70481300 -1.24242000 H 1.61418700 0.56475100 -2.23852800 C 1.76544200 -0.82582300 -0.05178000 H 2.67708400 -0.75055800 0.54837100 H 2.04182700 -1.17246200 -1.04926400 C -1.54842900 2.32467500 1.70181000 H -2.39641300 2.39957500 1.01815200 H -0.81318600 3.08553000 1.44785100 C 0.44590300 0.94319100 2.13117200 H 0.67601100 -0.06791500 2.46817800 H 0.55541600 1.61584500 2.98790600 C 1.35529800 1.36528000 1.00825700 H 2.40609200 1.29412700 1.30526800 H 1.15815200 2.40016600 0.72588000 C -1.82191800 0.17154300 2.55234700 H -1.30293600 -0.67479600 2.99341600 H -2.74307900 -0.13298600 2.05758500 Cl -3.19020800 0.09047400 -0.40420500 Fe -0.38908400 -1.43340800 -3.55174000 N -0.95793900 -3.07888300 -2.60922500 C -0.18110100 -4.03410100 -2.06544100 C -2.30400800 -3.19871500 -2.56241600 C -0.72015700 -5.16891400 -1.47680800 H 0.88642000 -3.86288100 -2.11810600 C -2.90934000 -4.31677000 -1.99091300 C -2.10840500 -5.31859600 -1.44825800 H -0.06063100 -5.91432200 -1.04656100 H -3.99206100 -4.39046700 -1.97909700 H -2.55969400 -6.19813000 -0.99922200 N 0.85870800 -4.25159300 -6.61147200 C 0.88274400 -3.11918700 -7.34817600 C 1.22642700 -5.45728200 -7.08445300 C 1.30002000 -3.16224400 -8.66638500 C 1.65320300 -5.54967700 -8.39926500 H 1.16304700 -6.29473300 -6.39980000 C 1.69045300 -4.39657700 -9.19310400 H 1.31231200 -2.25585600 -9.26063800 H 1.94560000 -6.51517400 -8.79505600 H 2.01701100 -4.46232200 -10.22593300 N -0.24877200 0.32903200 -4.52772300 C 0.84982200 0.93598800 -5.00941900 C -1.44351100 0.96279300 -4.60054300 C 0.79905500 2.19045700 -5.60549000 H 1.78202400 0.39672700 -4.89851000 C -1.56737100 2.21745300 -5.18812300 C -0.43102800 2.84110300 -5.70153200 H 1.71099800 2.64209700 -5.98086600 H -2.54244000 2.69051600 -5.23691900 H -0.50430600 3.82161400 -6.16192600 N -2.31231500 -1.22903500 -4.06005900 N -0.28740900 -2.66995500 -5.34897000 C -2.60393100 0.22836500 -3.98782300 H -3.54337400 0.46060100 -4.50089700 H -2.69850200 0.50523900 -2.93783000 C -3.10772000 -2.04536900 -3.09904700 H -4.03048300 -2.39945800 -3.56801800 H -3.37789100 -1.40449500 -2.25671600 C 0.43065500 -1.98635000 -6.47479400 H 1.30485400 -1.46396000 -6.08149600 H -0.21310300 -1.27501600 -6.98832300 C -1.71771900 -2.93584000 -5.72507800 H -2.07355500 -3.76291100 -5.10980700 H -1.80288600 -3.23892400 -6.77363900 C -2.51572900 -1.68481700 -5.47070900 H -3.58175100 -1.85334500 -5.65270400 H -2.19027900 -0.88115200 -6.13314800 C 0.43389700 -3.95430000 -5.21835000 H -0.20027100 -4.75114600 -4.83951000 H 1.33003100 -3.83031100 -4.61322300 Cl 1.93182800 -1.75629400 -3.36064300 O -0.61924200 -0.47925600 -2.06228100 -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