%mem=25GB %chk=ru-ch3oh-2.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 2 Ru 0.552507 0.155461 1.925211 Co -0.821150 1.453715 -0.117045 Co -0.804564 -1.361625 0.094398 Co 1.304915 -0.013916 -0.898604 C -3.630622 1.754488 0.298527 H -3.279151 1.725435 1.329945 C -4.974319 1.906376 -0.038695 H -5.721600 2.006901 0.749839 C -5.334920 1.917319 -1.389590 H -6.380071 2.033185 -1.684555 C -4.335403 1.769383 -2.356010 H -4.571559 1.759574 -3.421108 C -3.013754 1.620282 -1.940196 H -2.186716 1.487705 -2.637568 C -3.602901 -1.639632 0.543521 H -3.254301 -1.513056 1.568142 C -4.944705 -1.829184 0.219079 H -5.693076 -1.859924 1.012288 C -5.302157 -1.966143 -1.125746 H -6.346190 -2.113261 -1.410470 C -4.301848 -1.902029 -2.100376 H -4.536260 -1.989408 -3.162255 C -2.981386 -1.709646 -1.698837 H -2.152617 -1.629569 -2.402096 C 3.812104 1.222984 -0.339499 H 3.161954 2.094005 -0.433336 C 5.163278 1.311105 -0.005030 H 5.616278 2.289408 0.162613 C 5.910757 0.133034 0.108753 H 6.970711 0.171274 0.368640 C 5.276672 -1.092891 -0.114864 H 5.818891 -2.036062 -0.032893 C 3.919012 -1.101600 -0.435079 H 3.358321 -2.020468 -0.607763 C -0.632242 2.800713 2.460838 C -0.894093 4.021410 3.319639 H -0.001169 4.667040 3.286960 H -1.062331 3.726555 4.363979 H -1.748700 4.591036 2.932641 C 0.700731 2.353375 -2.339999 C 0.950028 3.319264 -3.480708 H 2.018544 3.346516 -3.732150 H 0.584228 4.322175 -3.225725 H 0.398586 2.961486 -4.365613 C 0.720896 -2.572443 -1.971179 C 1.039127 -3.750488 -2.868799 H 0.119496 -4.288160 -3.135186 H 1.691233 -4.443521 -2.312403 H 1.571245 -3.418062 -3.769257 C -0.638116 -2.394869 2.804449 C -0.924614 -3.504949 3.795063 H -0.142791 -4.275344 3.692949 H -1.891804 -3.975213 3.571221 H -0.908023 -3.122078 4.823430 N -2.677435 1.624105 -0.639377 N -2.649926 -1.592996 -0.402321 N 3.211574 0.035357 -0.545220 O -1.233039 0.139171 1.159163 O -0.534277 -0.043519 -1.191833 O 0.993619 1.339288 0.363148 O 1.037387 -1.186684 0.555317 O -1.025990 2.861488 1.257422 O -0.018534 1.837907 3.034703 O -0.267917 2.635006 -1.567772 O 1.466042 1.340993 -2.288467 O -0.256164 -2.730048 -1.173212 O 1.474475 -1.557007 -2.083136 O -0.021583 -1.376675 3.251252 O 2.550065 0.210264 2.703640 O -1.018140 -2.602215 1.608039 C 3.150395 -1.047328 3.068984 H 3.147773 -1.733464 2.209828 H 4.175590 -0.876371 3.428704 H 2.527857 -1.461747 3.869495 H 3.122225 0.683181 2.074136 --Link1-- %mem=25GB %chk=ru-ch3oh-2.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 2 --Link1-- %mem=25GB %chk=ru-ch3oh-2.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 2 --Link1-- %mem=25GB %chk=ru-ch3oh-2.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 2