%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyroxasulfone CONF26 water 0 1 S -2.1464465048 0.1112436996 -0.5152393504 F -0.7982250126 -2.6241026518 -2.5675682877 F 1.1855165714 -3.4165162522 -2.8661306978 F 0.0105425660 -4.0414089695 -1.1749286603 F 2.7017421976 -0.1693596105 2.6676313361 F 0.6038791403 -0.5153855935 2.9949116443 O -1.1791375157 2.8195569569 1.9920382555 O -3.5507851187 -0.1395270499 -0.2127171154 O -1.7321140759 0.2582309973 -1.9063064397 O 1.2360266360 0.6930391047 1.2195596008 N -1.6289642416 1.6296368434 1.5652047035 N 2.3658273368 -0.5610431337 -0.4141107740 N 2.1541751025 -1.5303317602 -1.2885071431 C -1.0317323970 3.7501054880 0.8569570525 C -1.1565279721 2.8341352234 -0.3724265816 C -1.6390165781 1.6017455073 0.2963253468 C -1.1640923893 -1.1753725767 0.2926211760 C 0.3216422523 4.4131414585 0.9774976296 C -2.1756157049 4.7394070056 0.9470336169 C 0.2539670686 -1.1347822564 -0.1295254798 C 0.8958314124 -1.8790100412 -1.1333440195 C 1.2623700232 -0.3028967805 0.3111058762 C 0.3277144922 -2.9895370355 -1.9428984304 C 3.6729711573 0.0537386928 -0.3109543758 C 1.4851621917 0.3933648110 2.5356090639 H -0.2049517399 2.6585400746 -0.8793017864 H -1.8613396816 3.2219095718 -1.1076997207 H -1.3036277365 -1.0414359356 1.3648132847 H -1.6579863197 -2.1113067564 0.0258196585 H 0.4647579178 5.1013591895 0.1444474276 H 0.4015145073 4.9878180664 1.9006282928 H 1.1275939269 3.6798180655 0.9494579584 H -2.1331779726 5.3040648791 1.8787888614 H -2.1171935607 5.4489072046 0.1214644673 H -3.1427750821 4.2376921532 0.8882936387 H 4.3414369533 -0.5606310591 0.2873278282 H 4.0824445505 0.1623756769 -1.3103361178 H 3.5853044674 1.0382681472 0.1368900104 H 1.4227355863 1.3133973218 3.1104341742 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyroxasulfone CONF26 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyroxasulfone CONF26 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyroxasulfone CONF26 water 0 1