%chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF549/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Terbufos CONF549 octanol 0 1 S 1.8620498121 0.2486399263 1.3032208513 S 0.0018345472 -1.0926147667 -0.8043125292 S -2.6252177600 0.2605763772 -2.1676078215 P -1.6500375335 0.1378625304 -0.5142762532 O -2.4135163967 -0.4104105927 0.7785528565 O -1.1486081480 1.4992130768 0.1501662257 C 3.4569833513 -0.0707199796 0.4301809269 C 3.3562792871 0.3007420070 -1.0432921834 C 4.4374752157 0.8650870220 1.1332548671 C 3.9074839042 -1.5141371636 0.5955298303 C 0.7799655952 -1.1083111153 0.8568778376 C -3.0700726548 -1.6945626792 0.7476573788 C -0.3878029631 2.4432415338 -0.6261407225 C -4.5652575305 -1.5249643258 0.7133301405 C -0.0839340717 3.6321360527 0.2456853048 H 4.3304029126 0.1776390287 -1.5241012254 H 2.6448842906 -0.3274957121 -1.5783278631 H 3.0506760627 1.3395773866 -1.1722165091 H 4.5621103849 0.6068844847 2.1855519416 H 4.1199213110 1.9080557013 1.0740192150 H 5.4161143065 0.7951226175 0.6539298499 H 3.9190619510 -1.8207799274 1.6418607808 H 3.2823536841 -2.2138650485 0.0396429257 H 4.9221291900 -1.6231458785 0.2058554864 H 1.2973684287 -2.0647730148 0.9194516174 H -0.0034013077 -1.1433111119 1.6143313457 H -2.7271663579 -2.2867744878 -0.1046074266 H -2.7526914478 -2.2146230282 1.6505088532 H 0.5350675200 1.9698284695 -0.9697105778 H -0.9673985738 2.7399827622 -1.5034786002 H -5.0357775432 -2.5072396287 0.7551650326 H -4.9228720318 -0.9485316122 1.5666323695 H -4.8906879689 -1.0346796060 -0.2031988674 H 0.5117715723 3.3489919354 1.1137184311 H 0.4889813703 4.3582774717 -0.3319363609 H -0.9952838083 4.1230661910 0.5889484433 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF549/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 Terbufos CONF549 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF549/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 Terbufos CONF549 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF549/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Terbufos CONF549 octanol 0 1