%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF56/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF56 water 0 1 O -4.6127267189 0.5012637688 -0.0162475822 O -1.2848425173 -0.6545777251 -0.5765103385 N -2.1957084417 1.4720392754 -0.6998751076 N -2.6799065363 1.5797700506 -1.9424653688 N -1.7717250397 3.5206261566 -1.2808849142 C -3.8432397281 -1.4679878595 1.0968284437 C -3.5972666990 -0.4700529213 -0.0573660676 C -2.2133349204 0.2157597744 0.0109433361 C -2.7426174993 -2.5288775600 1.1669819765 C -3.9327108233 -0.7539854504 2.4480713677 C -5.1704402226 -2.1810419136 0.8205134968 C 0.0497956772 -0.4955527102 -0.3481392622 C -1.6535363975 2.6334431758 -0.3256164310 C 0.8967362013 -1.0684457251 -1.2916538517 C 0.5916637155 0.1463355151 0.7587223083 C -2.4070002503 2.8218552846 -2.2417128064 C 2.8340548338 -0.3863674773 -0.0075458732 C 2.2670049926 -1.0153147882 -1.1182317505 C 1.9692926452 0.1932304956 0.9172920294 C 4.2966892355 -0.3479679265 0.1862488555 C 4.8491741092 -0.4643091722 1.4635815926 C 5.1623484975 -0.2027438525 -0.8996737634 C 6.2230997766 -0.4356897385 1.6496400411 C 6.5366100776 -0.1759026524 -0.7138086017 C 7.0733886409 -0.2921574132 0.5614492354 H -3.6314319893 -1.0301297859 -1.0014760675 H -1.9658904977 0.4575387895 1.0468730275 H -2.5949397934 -3.0318305472 0.2097502101 H -1.7808514214 -2.1297261224 1.4918359298 H -3.0247878156 -3.2925722593 1.8941707862 H -2.9948409642 -0.2719728880 2.7323397807 H -4.1606224601 -1.4776001701 3.2326159802 H -4.7168432885 0.0021872262 2.4674307322 H -5.3753890989 -2.9112936421 1.6052703499 H -5.1414869187 -2.7213046804 -0.1284468204 H -6.0125862097 -1.4907725637 0.7876691769 H -4.6933683891 0.8953059794 -0.8914064865 H -1.2037340482 2.7908937154 0.6419965913 H 0.4757213459 -1.5687653104 -2.1542854497 H -0.0230629740 0.6077606290 1.5190961351 H -2.6813639066 3.2458776421 -3.1946047025 H 2.9015623826 -1.4906389577 -1.8552068983 H 2.3672481143 0.7082498406 1.7822395369 H 4.2014933216 -0.5998077197 2.3208023414 H 4.7613536059 -0.0911351048 -1.8994258791 H 6.6297134259 -0.5353910423 2.6475180407 H 7.1895951214 -0.0570864886 -1.5684944077 H 8.1454563466 -0.2719201171 0.7060995775 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF56/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 CONF56 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF56/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 CONF56 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF56/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 CONF56 water 0 1