%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metyltetraprole CONF11 octanol 0 1 Cl 4.4354299613 -3.7466093643 2.4223414419 O -1.2580003548 0.7847983509 -2.8901732842 O 0.0644256288 1.4692620240 1.6169117202 N -1.8847949656 0.4786966412 0.7818765528 N 1.5567594982 -0.0850806992 -1.1965891642 N -0.5977786678 -0.7454567480 1.9182382925 N -2.4132382824 -0.7535088078 0.8502655635 N 0.2441459262 -0.2459306867 -1.4320371457 N -1.6438305187 -1.4753449514 1.5255237914 C -2.8141009779 1.5347740237 -1.2178151153 C -2.5415114468 1.5589108727 0.1495001475 C -3.4700831623 2.6384896479 -1.7867092596 C -2.3867012024 0.3959165749 -2.1052776594 C -2.8867649243 2.6403268407 0.9492926716 C -3.8065250111 3.7196514186 -0.9793961214 C -3.5156907177 3.7283808244 0.3757530211 C -3.8172542596 2.6762225078 -3.2465309194 C -0.6954962874 0.5341872322 1.4609290124 C -0.0441142309 0.6479766694 -2.3470493505 C 2.2266149079 -0.9470126146 -0.3158087783 C 1.0817172197 1.4072825061 -2.7249673479 C 2.0926924173 0.8920838604 -1.9598194213 C 0.3970276156 -1.2582511588 2.8251513582 C 1.7827063209 -2.2546305023 -0.1548829474 C 3.3418216724 -0.5001122547 0.3829982518 C 2.4610633497 -3.1157894911 0.6906206316 C 4.0286371056 -1.3640281245 1.2199530141 C 3.5834782759 -2.6677081819 1.3691765934 H -2.1806167501 -0.5195998641 -1.5544308073 H -3.1726300177 0.1594103532 -2.8213187656 H -2.6748941014 2.6223996376 2.0101658087 H -4.3105474834 4.5706482383 -1.4206789601 H -3.7896785654 4.5784566397 0.9863911333 H -4.3234933562 3.6072192728 -3.4973685944 H -4.4844459965 1.8579915952 -3.5246373690 H -2.9350294628 2.6011767896 -3.8820475788 H 1.1376001042 2.2002017547 -3.4519107639 H 3.1417281418 1.1373270046 -1.9243437154 H 0.3959005098 -2.3422625801 2.7704294134 H 0.1776060751 -0.9489918162 3.8461791170 H 1.3785456233 -0.8872911096 2.5437085151 H 0.9143083974 -2.6085540863 -0.6929492091 H 3.6783421843 0.5242670459 0.2938341005 H 2.1134358421 -4.1330121001 0.8093185145 H 4.8958662855 -1.0095692929 1.7603774623 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction metyltetraprole CONF11 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum metyltetraprole CONF11 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metyltetraprole CONF11 octanol 0 1