%chk=/home/apulgar/almacen/pesticidas/27_herbicides/tembotrione/gaussian/octanol/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization tembotrione CONF33 octanol 0 1 Cl 1.0655502386 -0.4808834825 -1.5786459414 S -3.5560775679 1.8660802458 0.3018390735 F -2.6639620040 -4.9240047270 -0.6294603959 F -3.2901426676 -3.4523015180 0.8135075029 F -1.2031371487 -3.9084175886 0.5890243870 O 5.2296342595 1.9108785597 -0.5728289005 O 1.6928505816 -0.1409537251 1.7287277260 O 2.9320448683 2.8313191779 -0.7884297656 O -1.7965320111 -1.5076206455 -0.5214671388 O -3.8306654607 3.0712654548 1.0779550357 O -4.2334296372 1.7186197503 -0.9841627106 C 3.3427995514 0.8203846080 0.3373729994 C 4.9779473354 -1.5008125369 0.5830970518 C 5.6445152899 -0.1316756804 0.5550448446 C 3.6494682738 -1.4212581440 1.2739894966 C 4.6995977474 0.9159079648 0.0764321321 C 2.8941636335 -0.3263789950 1.1409562398 C 2.4835299524 1.8288749545 -0.2087396166 C 0.9908039231 1.7576846866 -0.1067224744 C -1.1614815127 0.7494119362 -0.6703968640 C -1.7751082240 1.7707159017 0.0646115471 C 0.2324808018 0.7643943961 -0.7152180997 C 0.3378516687 2.7806793241 0.5599177207 C -1.0404112780 2.7796760745 0.6671060849 C -1.9017066916 -0.3701001512 -1.3516278560 C -3.9331075657 0.4671993309 1.3297275756 C -2.2256805205 -2.6796684127 -1.1533433494 C -2.3444717872 -3.7431968624 -0.0882361719 H 5.6320186437 -2.2040003078 1.0985066510 H 4.8703030875 -1.8778627066 -0.4410056309 H 6.5405180550 -0.1297267150 -0.0670145990 H 5.9582128289 0.1513103856 1.5676035908 H 3.3098068922 -2.2560211512 1.8769439376 H 0.9089046277 3.5736841462 1.0245784646 H -1.5281111117 3.5677667464 1.2221246625 H -2.9466983962 -0.1204439257 -1.5383389722 H -1.4546275500 -0.5549764568 -2.3348418989 H -3.6288182750 -0.4626778978 0.8560498646 H -5.0133048534 0.4666541252 1.4803522228 H -3.4261557058 0.5812906334 2.2859848301 H -3.2030261662 -2.5623031148 -1.6382688561 H -1.5139947726 -3.0152465654 -1.9185672709 H 4.4866468974 2.5450082746 -0.8034672377 H 1.4143956378 -0.9512289175 2.1734446525 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tembotrione/gaussian/octanol/CONF33/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 tembotrione CONF33 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tembotrione/gaussian/octanol/CONF33/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 tembotrione CONF33 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tembotrione/gaussian/octanol/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point tembotrione CONF33 octanol 0 1