%chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF98/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization triflumizole_E CONF98 water 0 1 Cl -4.9790997516 1.6747050608 0.2863219416 F -1.0970613976 -2.9423541602 0.6618247888 F -2.6474524360 -2.7838632550 -0.8133727560 F -0.6379892286 -2.2112540769 -1.3071812986 O 2.2573428317 1.3186918310 -1.5643208445 N 2.6490889581 -0.9003819844 0.2918924774 N 0.4719993540 -0.5174368498 0.8181776452 N 4.1872268382 -1.9494675868 1.4792589716 C 1.4007857796 -0.3581603897 -0.0259268006 C 1.2889705995 0.3286261143 -1.3710672126 C 2.0764199077 2.4717265135 -0.7594232012 C -0.8033233496 0.0073748060 0.6317265821 C 3.1529029590 3.4780842219 -1.1019150520 C -1.8423061894 -0.7764570957 0.1164492509 C -1.0876484860 1.3049614203 1.0488545450 C -3.1264269279 -0.2595846962 0.0101449060 C 3.7773306071 -0.9804627498 -0.5050247716 C 3.0140984781 4.7448413018 -0.2721993984 C 2.9685228456 -1.5083805993 1.4760399495 C -1.5606956617 -2.1773469466 -0.3316833654 C -2.3648273610 1.8246358045 0.9421527696 C -3.3779167416 1.0366085603 0.4220900327 C 4.7000881649 -1.6289778701 0.2427880333 H 0.2764292511 0.7300839244 -1.4820330330 H 1.4249478837 -0.4200350612 -2.1557605584 H 2.1350384801 2.2172400274 0.3081604403 H 1.0811881556 2.9008549219 -0.9355145047 H 4.1346428496 3.0296170049 -0.9303355912 H 3.0950178862 3.7239558292 -2.1651832638 H -0.2981410725 1.9145555272 1.4674796651 H -3.9321419704 -0.8561830968 -0.3932306092 H 3.8330634998 -0.5895193239 -1.5041262834 H 2.0546495585 5.2348975304 -0.4456802643 H 3.0903388930 4.5349146619 0.7959141671 H 3.7970525562 5.4604232304 -0.5220097892 H 2.2658537031 -1.5866684233 2.2881419324 H -2.5607662619 2.8378328519 1.2644916584 H 5.7100240423 -1.8808309323 -0.0369453198 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF98/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction triflumizole_E CONF98 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF98/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 triflumizole_E CONF98 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF98/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point triflumizole_E CONF98 water 0 1