%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF67 water 0 1 O -3.5583086555 -1.6691223983 -1.0409979706 O -1.0460018127 -1.2543706686 -0.0809364500 N -2.0525590295 0.8298886569 -0.3797843077 N -2.3381082868 0.8404056613 -1.6881947543 N -1.9843532201 2.9251388760 -0.9470712168 C -4.6267249230 -0.4995232562 0.8497194884 C -3.3677591448 -1.1884585183 0.2672463685 C -2.0544779509 -0.3976317837 0.3844497136 C -5.1568010984 0.6579260314 -0.0000077102 C -5.7211837738 -1.5703646164 0.9228915181 C -4.3433942973 -0.0042186456 2.2693173845 C 0.2660848534 -0.9021276406 0.0263078365 C -1.8469212418 2.0799201107 0.0435876202 C 1.1450158162 -1.6160048860 -0.7826763784 C 0.7613106363 0.0727592984 0.8827912966 C -2.2871230928 2.1138563375 -1.9796422964 C 3.0210023993 -0.3682122263 0.1067347487 C 2.5004247081 -1.3540240955 -0.7354973699 C 2.1253678981 0.3302525056 0.9121954644 C 4.4686708950 -0.0810275329 0.1345155028 C 5.1113483669 0.2729198081 1.3226559580 C 5.2317712255 -0.1589679595 -1.0326905267 C 6.4725342967 0.5392131240 1.3424966222 C 6.5931350939 0.1040158867 -1.0123947845 C 7.2203013296 0.4544602600 0.1756663501 H -3.1960543624 -2.0730259644 0.8916714132 H -1.8956854077 -0.1178795047 1.4285165832 H -5.3391851218 0.3649063950 -1.0349545527 H -6.1149088239 0.9904315710 0.4040970941 H -4.5066407991 1.5325863093 -0.0012463690 H -5.4083863554 -2.4247916688 1.5272055357 H -5.9948355676 -1.9417072128 -0.0648227620 H -6.6228836827 -1.1582754107 1.3789284831 H -3.9004078881 -0.7852016488 2.8921859522 H -5.2725749189 0.3056649059 2.7502662964 H -3.6775924679 0.8609441115 2.2937790144 H -3.4988631807 -0.9274803600 -1.6585866974 H -1.6094768530 2.3285813582 1.0661163393 H 0.7619026738 -2.3855794838 -1.4404303601 H 0.1222396547 0.6387635572 1.5458419131 H -2.4719575572 2.4730353350 -2.9793924298 H 3.1629728801 -1.9393331581 -1.3602186771 H 2.4830477702 1.1109338952 1.5712393221 H 4.5494672991 0.3228215793 2.2470322059 H 4.7565400017 -0.4098747857 -1.9727076633 H 6.9515748125 0.8060053711 2.2754444326 H 7.1632612739 0.0422063707 -1.9301297727 H 8.2825575797 0.6593054848 0.1918475115 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF67 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF67/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 bitertanol_RR CONF67 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF67/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF67 water 0 1