%chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization tetraconazole CONF24 water 0 1 Cl -1.3999643160 1.1863067506 -3.0042247384 Cl -5.0390815086 2.7079405692 0.5998195066 F 3.8141065020 0.6060798861 1.6168224336 F 3.1861266864 -1.4595503501 1.6257569521 F 5.1733649297 0.1986410469 -0.7395834711 F 4.5113722074 -1.8835780995 -0.7525719723 O 2.5483326683 -0.1433262422 -0.0631584002 N -0.6902088624 -2.0504212294 0.0633770900 N -2.0223547510 -2.1388905223 0.0345880640 N -1.2236700629 -3.0042461699 1.9445526879 C 0.2707294772 0.1337812075 -0.6491346429 C 0.0443870334 -1.3535497002 -0.9666192255 C 1.3048317336 0.3637762993 0.4441000897 C -1.0345734428 0.8184118755 -0.3351877440 C -1.8688199253 1.3062776168 -1.3394514431 C -1.4977555924 0.9332495241 0.9732229399 C 3.5247805902 -0.4335396989 0.7978880355 C -3.0955923887 1.8907802145 -1.0693069148 C -2.7187634199 1.5095046275 1.2787578878 C -0.2337492456 -2.5632708934 1.2074863081 C -3.5088904405 1.9854406479 0.2479374845 C 4.7944197099 -0.8320961423 0.0475691679 C -2.2903883870 -2.7164025170 1.1761875406 H 0.6862861250 0.5700829709 -1.5607629943 H -0.5197897912 -1.4533965562 -1.8909671706 H 0.9952112954 -1.8618110341 -1.1200912869 H 1.4003410138 1.4322268842 0.6436981164 H 1.0413643962 -0.1318020686 1.3809826377 H -0.9022052908 0.5600385816 1.7957841281 H -3.7154720949 2.2616187681 -1.8733991312 H -3.0436643583 1.5783681276 2.3072258855 H 0.8152984216 -2.6202191491 1.4509574904 H 5.6067057718 -1.0940545879 0.7261152256 H -3.3033915601 -2.9475045171 1.4657065962 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction tetraconazole CONF24 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF24/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 tetraconazole CONF24 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point tetraconazole CONF24 water 0 1