%chk=/home/apulgar/almacen/pesticidas/H/valifenalate/gaussian/water/CONF108/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization valifenalate CONF108 water 0 1 Cl -5.6691146019 1.0479760454 -0.0469066822 O -0.2449569582 -2.4052862603 -1.9393042844 O 2.8996966625 1.8263315212 -0.5829999672 O -0.8162040058 0.2461624680 3.2778590404 O 1.0855973123 1.4942459355 -1.8880054605 O 1.1885031105 0.2849205481 2.2989346840 N 0.5993603981 -1.4988858678 -0.0570069923 N 2.5459896696 -0.1814192109 -1.4403120432 C 1.8107684106 -1.1951063008 -2.1543918948 C 2.7306810301 -2.3386461465 -2.6188508471 C -0.4890117258 -1.9094588912 0.8010311844 C 0.6233372516 -1.7524879374 -1.3688609429 C 3.3406763200 -3.1317120598 -1.4678660561 C 3.8100557509 -1.8149574439 -3.5588010396 C -0.0738511258 -1.7532074980 2.2745136531 C -1.7772108741 -1.1595843791 0.5289168938 C 2.0952152102 1.0857062244 -1.3412698929 C -1.7872459086 0.1371934406 0.0298273784 C -2.9895996202 -1.7611844376 0.8502283301 C 0.1837771891 -0.3119852649 2.6206115402 C -2.9799931302 0.8232498059 -0.1491055610 C -4.1899350473 -1.0905563423 0.6801574413 C 2.5772544691 3.2214481898 -0.3850165661 C -4.1734033414 0.2015269049 0.1784821746 C 3.8806657108 3.9073682936 -0.0395339741 C 1.5386323106 3.3795871887 0.7083992828 C -0.7185443086 1.6426049344 3.5735334973 H 1.3821884251 -0.7441520477 -3.0528216758 H 2.0892250633 -3.0148552525 -3.1892910233 H -0.6747067515 -2.9754809256 0.6484051686 H 1.3355607758 -0.9345416590 0.3397363807 H 3.9728373366 -3.9278314682 -1.8612345607 H 2.5840179021 -3.6040569655 -0.8408537740 H 3.9727528367 -2.5167774988 -0.8236099271 H 4.5398153662 -1.1938730975 -3.0370579235 H 3.3834441356 -1.2211222065 -4.3688787429 H 4.3539233781 -2.6463690109 -4.0079941563 H 3.3894596706 -0.4372442299 -0.9478303095 H -0.8625894490 -2.1691646819 2.8988562874 H 0.8371732559 -2.3266344624 2.4534747816 H -0.8624360865 0.6341396204 -0.2336644025 H -3.0018551644 -2.7724822603 1.2389978619 H -2.9712882276 1.8312413223 -0.5408180129 H -5.1245480107 -1.5735048645 0.9311094278 H 2.1937914626 3.6307067049 -1.3219656173 H 4.6146433111 3.8012775675 -0.8384706615 H 4.3094635740 3.5112360052 0.8820765668 H 3.7025804941 4.9722853063 0.1062872942 H 1.2876837269 4.4348123593 0.8134474866 H 0.6152534429 2.8470024368 0.4831527593 H 1.9182208782 3.0304418067 1.6685948395 H 0.1523359628 1.8606080634 4.1906902506 H -0.6784330448 2.2366438978 2.6604251212 H -1.6204311257 1.8926812358 4.1240830959 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/valifenalate/gaussian/water/CONF108/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction valifenalate CONF108 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/valifenalate/gaussian/water/CONF108/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 valifenalate CONF108 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/valifenalate/gaussian/water/CONF108/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point valifenalate CONF108 water 0 1