%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ferimzone_Z CONF10 water 0 1 N -0.3845846481 1.4032850066 0.2050372228 N 0.2034413030 0.1967995849 0.2268837530 N 1.9717466910 -1.2089163720 0.3588102233 N 2.2891079709 1.1364603670 0.6020873648 C -2.5138533896 0.2851342141 -0.2266036016 C -2.6000268141 -0.3205326352 -1.4867950472 C -1.6409956831 1.4705747790 -0.0098822750 C -3.2469216391 -0.2166705404 0.8454017951 C -3.4304831469 -1.4292195118 -1.6304832092 C -1.8389713583 0.2212685047 -2.6607398407 C -4.0701418150 -1.3213258349 0.6836019392 C -4.1590250712 -1.9289054132 -0.5599719438 C -2.2902336546 2.8129416486 -0.0335799426 C 3.2735623934 -1.4053402333 0.5255293708 C 3.5933972789 0.9340283078 0.7701921065 C 1.5470086815 0.0545142941 0.4038458677 C 4.1404433055 -0.3400373756 0.7364134559 C 3.7845433635 -2.8076914933 0.4796341413 C 4.4564757718 2.1309161336 0.9985833150 H -3.1710658234 0.2632196646 1.8138165989 H -3.5064510933 -1.9086811425 -2.5989613417 H -1.9262893411 -0.4409509602 -3.5218869134 H -2.2174594708 1.2022607110 -2.9591525309 H -0.7759548838 0.3402224240 -2.4447619079 H -4.6349890506 -1.7040972708 1.5233734461 H -4.7954672156 -2.7930484498 -0.6994255840 H -1.5674656496 3.6081472993 0.1407317093 H -2.7758827543 2.9877604089 -0.9966749848 H -3.0714419225 2.8787665715 0.7267738572 H 5.2017164899 -0.4990737075 0.8710389741 H -0.3327597977 -0.6508042203 0.0772899627 H 4.5589408161 -2.9120076022 -0.2811472784 H 4.2390373089 -3.0812939152 1.4330507462 H 2.9878776630 -3.5155528932 0.2627787112 H 5.2265188275 2.2044917797 0.2296738931 H 3.8722157145 3.0479064506 0.9913144169 H 4.9717295223 2.0559891501 1.9569980275 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ferimzone_Z CONF10 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF10/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 ferimzone_Z CONF10 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ferimzone_Z CONF10 water 0 1