%chk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF273/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrazophos CONF273 octanol 0 1 S 4.7593843986 1.4246751553 -0.9747916485 P 3.4211919203 0.2114839560 -0.3521509953 O 1.9726741247 0.5414379681 -1.0159442925 O 3.1549646270 0.1551687550 1.2149355062 O 3.5643413669 -1.3221205293 -0.7320025933 O -5.1099622454 1.1271290383 -0.3836574233 O -5.8218074154 -0.7749098831 0.5311750866 N -1.2792419854 0.0604903647 -0.3685688273 N -1.7478138206 -2.0085096882 0.6838762400 N -0.2675256336 0.7957649497 -0.8381235297 C -0.8670811010 -1.1473318463 0.1654925430 C -3.4914355599 -0.4607843313 0.1413357705 C -2.5697156159 0.4060056178 -0.3852923533 C -3.0200772912 -1.7064234687 0.6863875688 C 0.7884530756 0.0445138651 -0.6058396203 C 0.5038330606 -1.1783638713 0.0158616673 C -3.9250126758 -2.7313040629 1.2877226586 C -4.9223161806 -0.0792620620 0.1270195356 C 3.2673202358 1.3118781208 2.0697227900 C 4.8367790367 -2.0008947866 -0.7761043694 C -6.4564084473 1.6264257386 -0.4643960092 C 2.1300456252 2.2857357047 1.8825832939 C 5.4353532051 -2.2112378602 0.5926151757 C -6.4017184393 2.9940441595 -1.0955777635 H -2.8020264659 1.3662425166 -0.8231286524 H 1.1698312208 -1.9715677443 0.3077910774 H -3.3241517018 -3.5668789918 1.6394079224 H -4.4883943006 -2.3307653192 2.1301383864 H -4.6487503725 -3.1059756217 0.5643062966 H 4.2318665375 1.7937166467 1.8964439858 H 3.2715280528 0.9069660252 3.0801177569 H 5.5162860854 -1.4422207377 -1.4231881559 H 4.6212192549 -2.9523236295 -1.2585158456 H -7.0643923386 0.9447811296 -1.0626216658 H -6.8877303178 1.6754260168 0.5374536719 H 1.1609733736 1.8028654470 2.0102829637 H 2.1556702726 2.7717662600 0.9066569965 H 2.2127522949 3.0689109064 2.6369940812 H 4.7383732215 -2.7138490292 1.2635873187 H 5.7543547913 -1.2760338986 1.0533216013 H 6.3181687664 -2.8434745416 0.4939199826 H -7.4138179037 3.3938967978 -1.1618381370 H -5.8075599058 3.6905277789 -0.5031559686 H -5.9930502322 2.9573741211 -2.1058938020 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF273/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 pyrazophos CONF273 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF273/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 pyrazophos CONF273 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF273/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrazophos CONF273 octanol 0 1