%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ferimzone_Z CONF12 water 0 1 N -0.3412143634 1.4000596721 0.1498065009 N 0.2430095297 0.1919536073 0.1912136293 N 1.9808873284 -1.2315239490 0.4404404539 N 2.3342133881 1.1174949897 0.5858231466 C -2.4730251783 0.2809529277 -0.2794808851 C -2.7921082489 -0.1652378741 -1.5671416577 C -1.5953409861 1.4662812237 -0.0794801121 C -2.9863415293 -0.3747281623 0.8375707789 C -3.6358917022 -1.2667891283 -1.6939583696 C -2.2725378967 0.5316351889 -2.7897705130 C -3.8280786783 -1.4668121899 0.6922146781 C -4.1545274862 -1.9114191017 -0.5808171709 C -2.2447052145 2.8081801464 -0.1305974737 C 3.2724616905 -1.4429578071 0.6573957553 C 3.6297619522 0.8993442584 0.8003683135 C 1.5777202965 0.0399945007 0.4169068861 C 4.1525974465 -0.3843215808 0.8455397724 C 3.7573040011 -2.8544465956 0.6967666283 C 4.5149094131 2.0868929583 0.9925424014 H -2.7284883010 -0.0200398662 1.8282522689 H -3.8891938828 -1.6243453250 -2.6848973048 H -1.2592889685 0.9088884282 -2.6545480944 H -2.2658917004 -0.1394195815 -3.6478873176 H -2.9017521803 1.3850788160 -3.0521052616 H -4.2235312156 -1.9663935908 1.5666180238 H -4.8091717276 -2.7636816830 -0.7086035373 H -2.7386976921 2.9631643283 -1.0928047271 H -3.0206768584 2.8876836226 0.6341547823 H -1.5223588422 3.6086506505 0.0210111717 H 5.2061466548 -0.5555193043 1.0200813541 H -0.2986462817 -0.6553488498 0.0617713807 H 4.1798472906 -3.0865598658 1.6755139046 H 2.9535385777 -3.5579600390 0.4934681135 H 4.5504370396 -3.0107267221 -0.0351381178 H 5.3262838809 2.0837343324 0.2635506179 H 3.9620556149 3.0178601296 0.8911825411 H 4.9774425984 2.0650457232 1.9804024895 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF12/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 CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF12/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 CONF12 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF12/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 CONF12 water 0 1