%chk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Methidathion CONF24 octanol 0 1 S 1.0817734513 -0.0554383684 -1.9313724125 S -2.6647100145 -0.2042162350 1.3317998553 S 3.6609698392 0.6848511096 -0.0328824838 P 1.9654825383 -0.2164609785 -0.0585890682 O 1.9319552522 -1.7896456945 0.1969042444 O 0.8916929850 0.2908530519 1.0221869041 O -3.2605433806 2.0717286218 0.1796777982 O -1.1870104472 -2.3407004004 0.7210279679 N -1.3585119938 -0.6154533848 -0.8016245626 N -1.8990719205 0.6217680496 -0.9805119088 C -0.4343051412 -1.0821088133 -1.7845466768 C -1.5906992601 -1.2601074832 0.3732767283 C -2.5944739809 0.9540547203 0.0332177667 C 2.2901969168 -2.3352296360 1.4742679645 C 0.7193210429 1.6842416191 1.2849459514 C -3.1805982563 3.0160237938 -0.8937336144 H -0.1751873380 -2.1157265776 -1.5772055531 H -0.8880455628 -1.0354136103 -2.7744379624 H 3.1889995564 -1.8629073820 1.8725761706 H 2.4884894282 -3.3915681700 1.3163529001 H 1.4742339176 -2.2248293480 2.1864782343 H 1.6529408075 2.1402280561 1.6129696289 H -0.0135057609 1.7649205156 2.0826544604 H 0.3536159235 2.2132853694 0.4048980004 H -3.5890932198 2.5971983865 -1.8136510534 H -2.1506758799 3.3325979477 -1.0617708017 H -3.7779212218 3.8677859366 -0.5827230572 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF24/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 Methidathion CONF24 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF24/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 Methidathion CONF24 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Methidathion CONF24 octanol 0 1