%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization penfluten CONF23 octanol 0 1 F -1.8290621859 1.4561600378 1.3332395182 O -0.6581026473 -1.9444709605 -1.1090074323 N 0.1289055836 -0.7680751696 0.6610624182 N -3.8741600506 0.7071066870 0.6126134670 N -4.4169606888 -0.3163108575 -0.0695052977 C 2.1580160713 1.3464307395 0.7460932970 C 2.6244107913 2.1512905579 -0.4738136023 C 1.9578702815 1.7816132167 -1.8002553851 C 2.4754621187 -0.1267221633 0.5907268771 C 2.7675327030 1.9070048514 2.0312015838 C 0.4812552577 2.1611080682 -1.8236068463 C 2.6913698819 2.4490670667 -2.9583028180 C 1.4915725831 -1.1205588419 0.5378209165 C 3.8080312787 -0.5284136079 0.4928717413 C 1.8446583088 -2.4611940456 0.3876341590 C 4.1625235953 -1.8561379034 0.3277420412 C 3.1733596048 -2.8282533690 0.2732719187 C -0.8505976195 -1.1623230389 -0.1927486072 C -2.1815597285 -0.5943851996 0.0505934375 C -3.4215908934 -1.0977562722 -0.4253921716 C -2.5603614733 0.5565433602 0.7039111395 C -3.6749285327 -2.3338164023 -1.2097433233 C -4.6948932235 1.7484888626 1.1838046641 H 1.0774452840 1.4754837798 0.8279811194 H 3.7102584763 2.0464898831 -0.5730440041 H 2.4465122191 3.2143284200 -0.2737770630 H 2.0337772778 0.6966622239 -1.9360254374 H 2.4667613722 2.9463199516 2.1753828229 H 2.4411498635 1.3444074432 2.9073384797 H 3.8587191890 1.8830172681 2.0102579441 H -0.0888407641 1.6742303758 -1.0313710873 H 0.3505955139 3.2399533352 -1.7033606124 H 0.0151225777 1.8767296562 -2.7688215949 H 2.2386160430 2.1944551373 -3.9186739530 H 3.7385446944 2.1425602233 -2.9992657485 H 2.6712517421 3.5382570796 -2.8653773295 H 4.5920299589 0.2181080004 0.5354937632 H 1.0774711083 -3.2221816436 0.3746924631 H -0.1186217492 -0.1750931635 1.4355178699 H 5.2061558581 -2.1311471439 0.2464470311 H 3.4341796970 -3.8716943678 0.1535229539 H -4.7469346500 -2.4819094403 -1.3324984948 H -3.2219846229 -2.2808690814 -2.1990576026 H -3.2643231519 -3.2133496237 -0.7139734294 H -4.2095186099 2.7157196840 1.0802043216 H -5.6337345025 1.7720062155 0.6393127556 H -4.8954478543 1.5555338331 2.2366994300 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF23/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 penfluten CONF23 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF23/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 penfluten CONF23 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point penfluten CONF23 octanol 0 1