%mem=25GB %chk=ruoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 Ru 0.666880 0.248491 1.895380 Co -0.811737 1.475107 -0.137468 Co -0.774541 -1.334679 0.102061 Co 1.328478 0.022003 -0.923540 C -3.611621 1.753219 0.300437 H -3.253113 1.755706 1.329602 C -4.958431 1.888016 -0.030035 H -5.699241 2.006927 0.761806 C -5.329923 1.858084 -1.377544 H -6.378076 1.959911 -1.666604 C -4.338485 1.687355 -2.348275 H -4.583515 1.645275 -3.410417 C -3.012472 1.557653 -1.940902 H -2.191149 1.407700 -2.641230 C -3.566650 -1.607682 0.577311 H -3.214506 -1.437314 1.594495 C -4.907776 -1.825626 0.269058 H -5.650489 -1.835300 1.067939 C -5.271494 -2.018050 -1.067160 H -6.315216 -2.189342 -1.338919 C -4.278639 -1.978074 -2.050603 H -4.518431 -2.108932 -3.106692 C -2.958436 -1.753894 -1.666053 H -2.136319 -1.692117 -2.378824 C 3.833405 1.272283 -0.387600 H 3.203245 2.146559 -0.552478 C 5.170265 1.365447 -0.004842 H 5.628648 2.347093 0.123288 C 5.892620 0.189488 0.218910 H 6.939636 0.231110 0.526674 C 5.250961 -1.041007 0.046437 H 5.772929 -1.983997 0.215203 C 3.912926 -1.052756 -0.342851 H 3.351665 -1.975122 -0.490495 C -0.619740 2.878946 2.371357 C -0.848118 4.115328 3.211164 H 0.057751 4.740746 3.156966 H -1.010021 3.839561 4.261413 H -1.696120 4.693389 2.823005 C 0.675086 2.350257 -2.383695 C 0.891109 3.304232 -3.538257 H 1.949952 3.321021 -3.826948 H 0.541019 4.310911 -3.276623 H 0.303488 2.944103 -4.398451 C 0.755141 -2.551718 -1.947593 C 1.082882 -3.739144 -2.826106 H 0.168977 -4.294026 -3.075353 H 1.749354 -4.411388 -2.261510 H 1.603810 -3.414032 -3.735474 C -0.576089 -2.292318 2.812067 C -0.796917 -3.380168 3.839035 H 0.054236 -4.078257 3.783676 H -1.713974 -3.939543 3.612463 H -0.835612 -2.956104 4.850247 N -2.667123 1.601201 -0.643145 N -2.620804 -1.584622 -0.376659 N 3.230161 0.084093 -0.556552 O -1.171585 0.168223 1.183975 O -0.518217 -0.026894 -1.195647 O 1.015060 1.388090 0.328419 O 1.052250 -1.120029 0.544864 O -1.033816 2.915837 1.173350 O -0.016952 1.912773 2.947994 O -0.291909 2.625668 -1.604186 O 1.460163 1.353519 -2.323890 O -0.219837 -2.705634 -1.144642 O 1.499854 -1.530950 -2.076093 O 0.003401 -1.234567 3.224836 O 2.416177 0.295276 2.663195 O -0.968293 -2.542523 1.631302 C 2.914325 -2.941714 2.528490 H 2.217614 -2.632518 1.743850 H 2.612175 -2.893194 3.576845 H 3.888839 -3.362128 2.270087 H 2.891006 -0.548582 2.533918 --Link1-- %mem=25GB %chk=ruoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read scrf=(cpcm,solvent=chloroform) Molecule Name 0 4 --Link1-- %mem=25GB %chk=ruoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) geom=check guess=read stable=opt scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 --Link1-- %mem=25GB %chk=ruoh-ch3-4.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) geom=check guess=read scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4