%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF21 water 0 1 Cl 4.5341105908 4.7341128054 1.0211698556 O -1.5121964235 -1.6077491560 1.5592637637 N -1.5142291631 -3.3951083845 -0.7080545575 N -2.2773117842 -3.6365685682 -1.7775841513 N -2.5801733754 -5.2320149579 -0.2306513616 C -1.2665694104 -1.0949077725 0.2579641546 C -2.5458651502 -0.3966748931 -0.2978470445 C -0.2372927808 0.0651060052 0.4680127277 C -2.5091078350 0.9370852755 0.4602903011 C -1.0526203178 1.3698142739 0.3950862298 C -0.6716148067 -2.2214397801 -0.5995833500 C 0.9860942863 0.0956847033 -0.4580003261 C -3.8594581541 -1.1305310512 -0.0326429097 C -2.4300906642 -0.1422687840 -1.8033661080 C 1.8948299306 1.2431056198 -0.1115723334 C -1.7067267644 -4.3521650936 0.2003795487 C 2.0227311586 2.3444736504 -0.9512904298 C 2.6123421661 1.2419316273 1.0834872837 C 2.8334367831 3.4207613481 -0.6157543191 C 3.4244634011 2.3066880034 1.4389595912 C -2.8944350050 -4.7410676758 -1.4422477562 C 3.5251146144 3.3930186919 0.5826868114 H 0.1450453360 -0.0653890099 1.4834477753 H -2.8184688679 0.7853569758 1.4978290572 H -3.1934316079 1.6703194240 0.0280471783 H -0.8581754225 1.8891203072 -0.5468451285 H -0.7812711183 2.0650285032 1.1892248414 H 0.2661745878 -2.5488784842 -0.1495247258 H -0.4464614865 -1.8951036250 -1.6116645180 H 0.6787223423 0.1856909481 -1.5025341703 H 1.5514421495 -0.8349218128 -0.3734484291 H -4.0790529927 -1.2439172714 1.0312075554 H -4.6857628632 -0.5483517517 -0.4454616669 H -3.9075179718 -2.1132756133 -0.5020664413 H -1.4831517655 0.3121239553 -2.0984409960 H -2.5438144253 -1.0617404073 -2.3776241682 H -3.2209994545 0.5392590147 -2.1225934874 H -2.3421893059 -2.0974875918 1.5644135293 H -1.1769977223 -4.3907703643 1.1387807148 H 1.4826276742 2.3710697161 -1.8896206928 H 2.5420680702 0.3954249989 1.7561749367 H 2.9178315958 4.2671356802 -1.2836801356 H 3.9719880574 2.2861984320 2.3713579323 H -3.5973545767 -5.2162476014 -2.1083572763 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF21 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF21/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 metconazole_trans CONF21 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF21 water 0 1