%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Heptenophos CONF35 octanol 0 1 Cl 1.9933191951 -1.5703643445 -2.3191912503 P -2.0377348460 -0.1083081260 0.0850342543 O -0.6478947492 -0.8326751683 -0.2976533386 O -1.8134459228 0.6108316495 1.4841856145 O -2.0282747341 1.1124544748 -0.9220642502 O -3.1388449702 -1.0812641446 0.0248775575 C 1.1418058653 0.9665403484 0.3718213636 C 2.4152711625 0.6953239816 -0.5067354507 C 1.5546312803 0.7043024913 1.8285372131 C 0.5318697069 -0.1792742924 -0.3875379022 C 1.6022543847 -0.4075540866 -1.1362494162 C 3.4474082350 0.2480460838 0.4787032292 C 2.9777153069 0.2351893547 1.7222232834 C -2.0054369665 -0.1077643626 2.7102250079 C -3.0336548695 2.1346610271 -0.8490930905 H 0.6707329523 1.9366414033 0.2122032460 H 2.7289218681 1.4916060053 -1.1844627228 H 0.9235573845 -0.0395306759 2.3223549191 H 1.4804142515 1.6132629761 2.4306634815 H 4.4452187333 -0.0511415514 0.1846033649 H 3.5392745541 -0.0951476671 2.5877882322 H -1.4274952964 -1.0313682133 2.7326351544 H -3.0589024328 -0.3362240042 2.8639059687 H -1.6615710369 0.5421309174 3.5095584477 H -2.8741653438 2.7919517470 -1.6994937863 H -2.9374346286 2.7128419459 0.0698865495 H -4.0356725949 1.7095931945 -0.9102380164 --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 Heptenophos CONF35 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 Heptenophos CONF35 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 Heptenophos CONF35 octanol 0 1