%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF41 water 0 1 O 3.2195631791 2.2702399013 1.0705687053 O 1.1326434467 0.6222796498 1.1798464334 N 2.0219607380 -0.9278596263 -0.2989526239 N 1.6526603504 -1.2951121436 -1.5304210138 N 2.1740932820 -3.0930595582 -0.2937254263 C 4.5413476678 0.9576819713 -0.4274460732 C 3.3995940130 0.9496715494 0.6145968359 C 2.0332107720 0.4573194636 0.1073406595 C 4.9672258879 -0.4637418169 -0.8110959683 C 4.1548510796 1.7271170477 -1.6915811710 C 5.7555382574 1.6345313649 0.2214532746 C -0.2011069069 0.4968178688 0.8764948213 C 2.3240202916 -2.0087434588 0.4254237679 C -0.8297368311 1.3868562055 0.0170897718 C -0.9226868379 -0.5229819085 1.4763129194 C 1.7682906554 -2.5959918969 -1.4795013658 C -2.9347790259 0.2329279412 0.3570893491 C -2.1831824585 1.2477090718 -0.2390278839 C -2.2799971895 -0.6441083093 1.2224714403 C -4.3788392042 0.0959638249 0.0789506557 C -5.1719513557 1.2205556048 -0.1592937585 C -4.9857734818 -1.1611790044 0.0425855828 C -6.5259646667 1.0921027953 -0.4298071097 C -6.3408182975 -1.2894935614 -0.2234922358 C -7.1171590706 -0.1636662124 -0.4629643607 H 3.7116481965 0.2944409266 1.4432821754 H 1.7220631069 1.0322383160 -0.7683773555 H 5.9057091500 -0.4209801873 -1.3669598975 H 5.1418903768 -1.0893305447 0.0669157226 H 4.2528934299 -0.9712477121 -1.4582652475 H 5.0190467348 1.8111436465 -2.3529916080 H 3.8144368023 2.7396312834 -1.4716423204 H 3.3718261090 1.2237043399 -2.2617808694 H 5.5836308685 2.6870283253 0.4408651058 H 6.6118743961 1.5772987562 -0.4527098708 H 6.0407967799 1.1381620108 1.1522866697 H 2.5878783772 2.2606265259 1.7973415674 H 2.6415820937 -1.9684467093 1.4552816741 H -0.2752325329 2.1900737954 -0.4518346658 H -0.4306761445 -1.2101615047 2.1527598605 H 1.5430221306 -3.2161624514 -2.3323873755 H -2.6530129465 1.9387078543 -0.9267873575 H -2.8322222307 -1.4305820746 1.7204073579 H -4.7350601827 2.2103150421 -0.1172663673 H -4.3939055922 -2.0533568149 0.2036108987 H -7.1214770717 1.9778023514 -0.6082616472 H -6.7885349374 -2.2742091021 -0.2519676657 H -8.1735524164 -0.2639817429 -0.6740668845 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF41/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_RS CONF41 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF41/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_RS CONF41 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF41 water 0 1