%nprocshared=8 %mem=22GB %chk=TS_Lin_IsoQuinoline.chk #p opt=(ts,noeigentest,calcfc,maxstep=2) freq WB97XD 6-311G(d,p) scrf(smd,solvent=IsoQuinoline) Auto-generated custom job for TS_Lin_IsoQuinoline 0 1 C -0.256950 -1.093038 -0.092769 O -0.545195 -2.177041 0.351021 O -0.937652 -0.168673 -0.640155 O -2.610391 -0.473671 -0.869918 C -3.323220 0.341694 0.027724 C -4.790026 0.005228 -0.275638 C -3.060382 1.826617 -0.245194 C -3.003326 -0.004680 1.484914 H -5.019176 0.216341 -1.323405 H -5.455693 0.603348 0.354414 H -4.985114 -1.053047 -0.084412 H -3.272743 2.057864 -1.292920 H -2.013823 2.069895 -0.046253 H -3.688158 2.463241 0.386663 H -3.151726 -1.073269 1.658108 H -3.644543 0.557025 2.171604 H -1.962093 0.236724 1.717207 H 1.177964 -0.521414 -0.098464 N 2.303947 -0.164731 -0.049991 C 3.277693 -1.071641 -0.145247 C 4.602966 -0.685050 -0.088973 C 4.896417 0.664550 0.070046 C 3.863298 1.589808 0.167947 C 2.560254 1.135132 0.102541 H 2.961258 -2.100762 -0.265389 H 5.385282 -1.428303 -0.166390 H 5.927407 0.994357 0.119013 H 4.061096 2.646049 0.292956 H 1.697993 1.788432 0.167512