%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization furalaxyl CONF13 octanol 0 1 O -3.8208004483 0.3067693607 -0.4737953219 O 0.6617940095 -3.1995606889 -0.3466642675 O -1.3710355211 -1.6381501047 -0.7964737406 O -2.6499239364 -0.0136513389 1.3995542416 N -0.3164955645 0.2656585630 -0.2547611256 C -1.5709267347 0.9657879829 -0.5327792234 C 0.8780118575 0.9919222286 0.0160328066 C 1.5898770735 1.5304161047 -1.0601216368 C 1.3106560646 1.1387781236 1.3359421986 C -1.5190467574 2.4414731566 -0.1575114622 C -0.3346975858 -1.0721613616 -0.4736778797 C -2.7127560348 0.3295247477 0.2477086309 C 2.7631367116 2.2277297116 -0.7927341191 C 2.4927207707 1.8386227487 1.5627850783 C 1.1289845171 1.3284380989 -2.4722769549 C 0.5594082562 0.5301418968 2.4791817519 C 3.2123476669 2.3794857596 0.5098042729 C 0.8976031895 -1.8650038566 -0.3138477516 C 2.2410939527 -1.6539449732 -0.1889863271 C 2.8484014968 -2.9360727485 -0.1402473891 C 1.8344753792 -3.8301475393 -0.2367273189 C -5.0048425356 -0.1773053583 0.1585956722 H -1.8024645605 0.8861602980 -1.5987772246 H -0.7824959471 2.9840640687 -0.7477732082 H -2.4890316502 2.8945986333 -0.3631848928 H -1.2941563515 2.5920495227 0.8978437075 H 3.3310654897 2.6503045301 -1.6124108432 H 2.8512980021 1.9598282741 2.5776026200 H 1.1030350146 0.2702089173 -2.7419351230 H 0.1283826360 1.7271339953 -2.6496747033 H 1.7994628607 1.8248179766 -3.1726218960 H 1.0093451127 0.8146512398 3.4293951866 H -0.4855683465 0.8355454385 2.4966146392 H 0.5663169743 -0.5607531988 2.4279201564 H 4.1291112366 2.9212549659 0.7044511772 H 2.7630717583 -0.7142397407 -0.1454424437 H 3.8989262575 -3.1563863236 -0.0457394573 H 1.8066897884 -4.9083146283 -0.2370234566 H -5.2829842484 0.4377262507 1.0147203959 H -4.8906826802 -1.2129440788 0.4790298600 H -5.7887853688 -0.1205862608 -0.5916554434 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octanol/CONF13/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 furalaxyl CONF13 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octanol/CONF13/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 furalaxyl CONF13 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point furalaxyl CONF13 octanol 0 1