%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bixafen CONF12 water 0 1 Cl 0.8370380161 3.4154713380 1.9931902498 Cl 1.1754522485 4.6481714629 -0.8809143931 F 4.9739162172 -3.3987781709 0.2653034477 F -1.2865854914 0.7112981390 -1.6464557990 F -1.5910863591 1.4280675694 0.3872230624 O -1.4755993845 -3.4467806678 0.5962643641 N -0.2396940686 -1.5947928141 0.1612713752 N -4.8356806505 -1.2994372230 -0.1450021558 N -4.3448269656 -0.1210370667 -0.4984195772 C 2.1215540146 -1.1936320789 0.0381655843 C 1.0658220461 -2.0990540923 0.2445433283 C -2.6638829174 -1.5293647252 0.0256611801 C 1.8740823467 0.2513148769 -0.1928921608 C -3.0371769136 -0.2300746303 -0.4018904516 C -1.4118256760 -2.2674429640 0.2850081140 C -3.8797802196 -2.1716410072 0.1738662051 C 3.4355267241 -1.6425229736 0.0403380789 C 1.3702749241 -3.4403221890 0.4855101238 C 1.5054701889 1.0726349732 0.8666052038 C 2.0255909105 0.8051380000 -1.4606225883 C 3.6997164014 -2.9766463118 0.2651108213 C 2.6854809588 -3.8779060847 0.4967441814 C -2.2504591942 0.9861022210 -0.7209469193 C -6.2622704721 -1.5226610798 -0.1608214486 C 1.2923143467 2.4260818257 0.6618787757 C 1.8130296383 2.1566559047 -1.6665297426 C 1.4448908962 2.9709359294 -0.6070696799 H -0.2876933287 -0.6251792609 -0.1020689540 H -4.1043258149 -3.1804038509 0.4792911140 H 4.2464055184 -0.9442314254 -0.1239172359 H 0.5902490509 -4.1607065517 0.6595918854 H 1.3882824371 0.6592195784 1.8600767083 H 2.3057766841 0.1783691501 -2.2969528785 H -2.8817442735 1.7901317535 -1.0996452662 H 2.9047859294 -4.9211389010 0.6826381469 H -6.7602374490 -0.7939529535 0.4744726148 H -6.6445435541 -1.4388510886 -1.1759141685 H -6.4671537962 -2.5203855415 0.2148308128 H 1.9303068322 2.5801771649 -2.6547248733 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/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 bixafen CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/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 bixafen CONF12 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/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 bixafen CONF12 water 0 1