%mem=25GB %chk=ruoh-c6h11-or-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt=(ts,calcfc,noeigentest,addredund) scrf=(cpcm,solvent=cyclohexane) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 Ru 0.086991 0.901916 1.481900 Co -1.222000 1.607496 -0.846180 Co -0.914510 -1.106906 -0.182557 Co 1.152559 0.355637 -1.156588 C -4.062473 1.568333 -0.821910 H -3.858192 1.774486 0.228469 C -5.352027 1.461710 -1.339116 H -6.210972 1.596764 -0.680073 C -5.513935 1.174440 -2.697950 H -6.512640 1.083851 -3.130982 C -4.376852 0.997585 -3.491377 H -4.455531 0.759646 -4.553265 C -3.119172 1.120082 -2.903324 H -2.188596 0.979502 -3.452853 C -3.690164 -1.697105 0.008094 H -3.494913 -1.326564 1.014433 C -4.941699 -2.148414 -0.406809 H -5.776734 -2.146569 0.295441 C -5.098671 -2.589198 -1.724493 H -6.067837 -2.948274 -2.078011 C -3.996572 -2.556566 -2.583769 H -4.075844 -2.879435 -3.622970 C -2.776241 -2.091999 -2.096285 H -1.877800 -2.024527 -2.709829 C 3.449724 1.951535 -0.584033 H 2.805241 2.694494 -1.054651 C 4.688215 2.265700 -0.026957 H 5.051502 3.294027 -0.060385 C 5.437255 1.246949 0.572151 H 6.409113 1.463294 1.021272 C 4.919121 -0.050826 0.590500 H 5.464948 -0.873819 1.053927 C 3.668488 -0.285667 0.020751 H 3.187138 -1.263574 0.030776 C -1.556002 3.377895 1.384427 C -2.056253 4.679470 1.972896 H -1.276287 5.444831 1.829414 H -2.238406 4.568556 3.049544 H -2.963688 5.011712 1.451953 C 0.462222 2.375734 -3.000255 C 0.779673 3.283313 -4.170669 H 1.237820 4.205654 -3.778045 H -0.142553 3.561227 -4.698033 H 1.491259 2.799760 -4.851838 C 1.013922 -2.384648 -1.822704 C 1.593764 -3.630010 -2.460641 H 0.793426 -4.338733 -2.710789 H 2.262271 -4.112737 -1.729268 H 2.180767 -3.369204 -3.350525 C -0.916725 -1.637263 2.653242 C -1.060737 -2.608487 3.805175 H -0.070291 -3.052152 3.998924 H -1.760423 -3.414493 3.549684 H -1.379962 -2.080470 4.713135 N -2.979527 1.409256 -1.599682 N -2.636556 -1.684118 -0.824672 N 2.962652 0.699044 -0.557298 O -1.667441 0.447442 0.584558 O -0.624974 0.030875 -1.628396 O 0.548997 1.847136 -0.170311 O 0.795064 -0.594679 0.416987 O -1.804738 3.180070 0.155092 O -0.919412 2.608650 2.171319 O -0.639135 2.602791 -2.407138 O 1.335541 1.500400 -2.713788 O -0.040149 -2.553324 -1.133202 O 1.653362 -1.305413 -2.018683 O -0.543845 -0.458465 2.960723 O 1.731355 1.222579 2.527493 O -1.161277 -2.093581 1.494435 C 1.820785 1.103434 5.223147 C 2.136909 0.361142 6.540935 C 2.240886 -1.151677 6.301357 C 3.283630 -1.482373 5.224266 C 2.972987 -0.732989 3.909712 C 2.799655 0.737884 4.147310 H 2.484745 -1.673502 7.242723 H 3.093851 0.730891 6.953406 H 1.359378 0.576886 7.295211 H 0.811330 0.799697 4.886777 H 1.793263 2.193099 5.386075 H 4.286173 -1.189331 5.586982 H 3.315619 -2.571748 5.042511 H 3.754135 -0.927280 3.157574 H 2.025799 -1.127181 3.495813 H 3.667834 1.389709 3.993806 H 2.322106 1.834183 2.049210 H 1.254820 -1.530562 5.974063 69 76 b --Link1-- %mem=25GB %chk=ruoh-c6h11-or-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm,solvent=cyclohexane) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 4 --Link1-- %mem=25GB %chk=ruoh-c6h11-or-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=cyclohexane) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read stable=opt Molecule Name 0 4 --Link1-- %mem=25GB %chk=ruoh-c6h11-or-4.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=cyclohexane) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 4