%mem=25GB %chk=feo-ch4-haa-6.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt=(ts,calcfc,noeigentest,addredund) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 6 Fe 0.577617 0.287315 1.849394 Co -0.822842 1.459051 -0.129735 Co -0.835001 -1.319331 0.172490 Co 1.311455 -0.085567 -0.957726 C -3.637655 1.658329 0.190210 H -3.314399 1.563628 1.227189 C -4.973152 1.804894 -0.179980 H -5.745682 1.840895 0.589408 C -5.292650 1.892775 -1.538074 H -6.330605 2.007417 -1.857715 C -4.262221 1.822946 -2.480564 H -4.465704 1.875492 -3.551014 C -2.951198 1.672744 -2.033920 H -2.102833 1.602276 -2.714071 C -3.645874 -1.625895 0.600028 H -3.307737 -1.504309 1.628693 C -4.982527 -1.834243 0.266296 H -5.734381 -1.886465 1.055007 C -5.330479 -1.959144 -1.081888 H -6.370563 -2.117898 -1.374628 C -4.325815 -1.868563 -2.050037 H -4.552895 -1.946086 -3.114224 C -3.010049 -1.666452 -1.637925 H -2.178831 -1.571217 -2.337218 C 3.767787 0.912413 0.099701 H 3.041607 1.653166 0.439383 C 5.123842 0.970146 0.419285 H 5.498402 1.799467 1.020919 C 5.971185 -0.045281 -0.030399 H 7.036787 -0.026592 0.208561 C 5.430839 -1.090062 -0.787146 H 6.052705 -1.907063 -1.156006 C 4.066380 -1.081112 -1.069641 H 3.577202 -1.864085 -1.650798 C -0.702560 2.801702 2.360050 C -1.028357 3.975235 3.258791 H -0.151553 4.641965 3.289289 H -1.223278 3.624620 4.281149 H -1.886385 4.536148 2.867627 C 0.764056 2.413066 -2.291654 C 1.075246 3.422240 -3.374940 H 2.107252 3.781199 -3.246575 H 0.374328 4.264598 -3.338945 H 1.017575 2.925379 -4.355330 C 0.612467 -2.791438 -1.795124 C 0.849173 -4.044786 -2.609546 H -0.031381 -4.698476 -2.586940 H 1.706903 -4.583244 -2.175107 H 1.109447 -3.777099 -3.642894 C -0.654637 -2.126403 2.867054 C -0.899613 -3.111254 3.988734 H 0.026773 -3.685909 4.149720 H -1.708633 -3.804957 3.728375 H -1.128788 -2.573198 4.918440 N -2.655960 1.603333 -0.724989 N -2.687501 -1.556655 -0.338793 N 3.262884 -0.094625 -0.635382 O -1.222057 0.193873 1.181302 O -0.511842 -0.054043 -1.189409 O 0.939547 1.369320 0.468896 O 0.955175 -1.096022 0.682000 O -1.111763 2.880517 1.159061 O -0.024478 1.866042 2.885485 O -0.234249 2.654469 -1.549973 O 1.543711 1.409226 -2.226544 O -0.345401 -2.820465 -0.966238 O 1.412669 -1.825123 -1.991448 O -0.020681 -1.071765 3.174346 O 2.165227 0.374445 2.611785 O -1.080443 -2.457018 1.717064 C 3.333353 -1.881996 2.448293 H 2.753519 -2.352885 1.649668 H 3.186261 -2.304143 3.449010 H 4.371653 -1.636847 2.196432 H 2.706644 -0.639971 2.526531 69 75 b 75 71 b --Link1-- %mem=25GB %chk=feo-ch4-haa-6.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 6 --Link1-- %mem=25GB %chk=feo-ch4-haa-6.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read stable=opt Molecule Name 0 6 --Link1-- %mem=25GB %chk=feo-ch4-haa-6.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 6