%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF58 water 0 1 O -3.5662979430 -0.7524400132 -1.7924976569 O -1.0588918503 -0.9958858974 -0.7557531546 N -2.0347504653 0.9224739568 0.1507336615 N -2.2943746471 1.6646678602 -0.9337075541 N -1.9361844371 2.9776016261 0.8461251959 C -4.6409390228 -0.8195849111 0.4264243957 C -3.3845615615 -1.0894830384 -0.4389363431 C -2.0616589443 -0.5227982548 0.1032085468 C -4.3685922973 -1.2079656561 1.8808071739 C -5.1415699538 0.6259081200 0.3696109412 C -5.7520477090 -1.7265063729 -0.1144970369 C 0.2565715785 -0.7768010085 -0.4744520171 C -1.8263225633 1.7220819893 1.2004918255 C 0.7535205132 -0.4012907506 0.7670599878 C 1.1353462441 -0.9780219942 -1.5349022243 C -2.2266100780 2.8839349998 -0.4665452209 C 3.0146168293 -0.4088635537 -0.1186085908 C 2.1198114031 -0.2157795321 0.9300470183 C 2.4937007523 -0.8039024450 -1.3529464072 C 4.4648277293 -0.2044126413 0.0626482131 C 5.3862500477 -1.0720862461 -0.5270822933 C 4.9483088016 0.8630864401 0.8214281775 C 6.7497576585 -0.8778883382 -0.3636383199 C 6.3121458106 1.0581254526 0.9836412831 C 7.2187551657 0.1887520623 0.3917151419 H -3.2334990087 -2.1751078977 -0.4162881826 H -1.9125192719 -0.8731610922 1.1274991826 H -3.9459024225 -2.2123257969 1.9619646002 H -3.6901941381 -0.5167029515 2.3850495257 H -5.2994854529 -1.2012165267 2.4501974472 H -5.3131958972 0.9682754406 -0.6520483776 H -4.4789091333 1.3366220936 0.8632889810 H -6.1003431553 0.6935351989 0.8869321163 H -6.0160985501 -1.4791717852 -1.1429699613 H -6.6545449314 -1.6203991184 0.4899022289 H -5.4615275592 -2.7791948035 -0.0874865478 H -3.5001003255 0.2077936028 -1.8874302288 H -1.6079451586 1.3568856428 2.1919059855 H 0.1157042918 -0.2745196927 1.6303194884 H 0.7471667714 -1.2668048979 -2.5032647223 H -2.3885055610 3.7422800013 -1.0987338532 H 2.4864615069 0.0652697785 1.9090963448 H 3.1550796759 -0.9521660025 -2.1971438813 H 5.0355118566 -1.9190412196 -1.1038118331 H 4.2544600419 1.5622152461 1.2716789863 H 7.4472752464 -1.5666039888 -0.8221358198 H 6.6669329979 1.8979490802 1.5666727020 H 8.2824764900 0.3413962792 0.5176151786 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF58/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 CONF58 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF58/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 CONF58 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF58/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 CONF58 water 0 1