%nprocshared=24 %mem=96GB #p opt iop(1/8=3) guess=always nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq Fac complex 2 1 Fe 0.06801000 0.88324400 -0.71807900 N -0.22257800 -1.20767900 -0.21714200 C -1.32489500 -1.96260000 -0.36727300 C 0.89821900 -1.75381500 0.28091300 C -1.35794200 -3.30339300 -0.00271300 H -2.19136900 -1.45997500 -0.78285100 C 0.94335400 -3.09374400 0.68104500 C -0.20078600 -3.87511300 0.53741900 H -2.26482100 -3.88410400 -0.13655000 H 1.85864900 -3.50941100 1.09157100 H -0.19175400 -4.91844300 0.83990300 N -2.14478200 1.38157800 2.98046200 C -1.82409700 2.72988700 2.80650700 C -3.07822300 0.98347400 3.93899500 C -2.29554600 3.67560100 3.66679900 C -3.56734800 1.92612000 4.81250600 H -3.33690600 -0.06818600 3.95718000 C -3.17881000 3.28937400 4.72898200 H -2.01167000 4.71465800 3.52424000 H -4.26730900 1.60172300 5.57792400 H -3.57213500 4.02622300 5.42043200 N 1.10082700 0.44499300 -2.49628200 C 0.59707700 0.07625900 -3.68385800 C 2.43647100 0.55033200 -2.33121000 C 1.41547300 -0.19829000 -4.77620500 H -0.48479600 0.01243200 -3.74532200 C 3.32019500 0.28213200 -3.37526600 C 2.79958800 -0.09249800 -4.61599400 H 0.97650800 -0.48793700 -5.72522100 H 4.39028900 0.36714800 -3.21554700 H 3.46667300 -0.30355000 -5.44672700 N 1.89683500 0.56933400 0.05363300 N -0.51549600 1.39622600 1.34888500 C 2.88083000 1.02603500 -0.96881900 H 2.89666800 2.12034100 -0.95644500 H 3.89272400 0.67967100 -0.73226500 C 2.13159500 -0.88580400 0.36027700 H 2.58501900 -0.97601700 1.35249200 H 2.86653700 -1.27169800 -0.35145000 C -0.98992700 2.80569100 1.55551800 H -1.60768900 3.07882800 0.69468700 H -0.14924600 3.49601600 1.60914400 C 0.72530600 1.12581200 2.14719700 H 0.70405400 0.08097500 2.46325900 H 0.75901400 1.74318900 3.05157200 C 1.95742900 1.39718800 1.29711600 H 2.87186200 1.17929800 1.86331800 H 1.98402900 2.44568400 0.99227100 C -1.66478000 0.60242300 1.84812600 H -1.36178300 -0.40108000 2.14385500 H -2.42384600 0.54585100 1.05928000 N -1.73632600 1.05202400 -1.41815000 C -2.78085700 1.37195600 -1.84000700 C -1.12259200 3.79899600 -1.90615500 S -4.29830000 1.75657700 -2.41381100 S 0.41985900 3.47180000 -1.34702000 N -2.19788300 4.08004500 -2.29162000 Fe -4.05760700 4.11052400 -2.90896100 N -4.01356700 6.06693500 -3.25102800 C -2.94404500 6.87584200 -3.08741800 C -5.17420700 6.60773800 -3.66946500 C -2.99116500 8.23737000 -3.35263300 H -2.03626600 6.39800200 -2.74452700 C -5.29510500 7.96697800 -3.96489000 C -4.18911900 8.79669000 -3.80721900 H -2.10190400 8.84191400 -3.20728900 H -6.24837900 8.35563600 -4.30974000 H -4.25841000 9.85699700 -4.03158400 N -2.03141800 3.95150300 -6.63577800 C -2.20687200 2.57464700 -6.48684900 C -1.19917500 4.46640900 -7.63114400 C -1.69630900 1.70278700 -7.40098700 C -0.67156900 3.60011000 -8.55941400 H -1.04542700 5.53857900 -7.62980800 C -0.91848700 2.20290500 -8.49728700 H -1.86975500 0.63752800 -7.27595200 H -0.05147800 4.01202500 -9.35113800 H -0.49530500 1.52713400 -9.23210100 N -4.89489400 4.43024100 -1.13797600 C -4.28281100 4.83693800 -0.01396700 C -6.23058000 4.19610100 -1.12371700 C -4.97285600 5.01432300 1.18162100 H -3.21479700 5.00784300 -0.08911400 C -6.98769500 4.37505800 0.03046400 C -6.34925100 4.78180500 1.20417400 H -4.43711700 5.33155600 2.06999500 H -8.05746400 4.19303400 0.00504400 H -6.91840200 4.92000800 2.11868000 N -5.97827400 4.24686500 -3.53599900 N -3.55935900 3.73351400 -4.91422500 C -6.81269700 3.70678500 -2.43078600 H -6.77272900 2.61551700 -2.46299100 H -7.86424500 3.99457600 -2.53570400 C -6.34938500 5.67901600 -3.77182500 H -6.83450300 5.78234600 -4.74759100 H -7.09224300 5.97984400 -3.02778100 C -2.95690600 2.38277800 -5.19752200 H -2.26707600 2.14711000 -4.38256800 H -3.72493600 1.61273000 -5.23472300 C -4.85046600 3.89383200 -5.67149100 H -4.94610100 4.94733100 -5.94346700 H -4.83879000 3.31441300 -6.60049900 C -6.02653700 3.46721600 -4.80302800 H -6.97178700 3.63129400 -5.33482400 H -5.95865000 2.40612400 -4.55620000 C -2.51988400 4.64832700 -5.45642400 H -2.93498700 5.62279500 -5.70871800 H -1.72947100 4.75908700 -4.70631400 -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