%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF83/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF83 water 0 1 O -4.4367714521 0.7585771436 0.5820546077 O -1.3363759128 -0.6139945752 -0.4424006052 N -2.1264002147 1.5694740767 -0.5320579697 N -2.1790141111 1.6828382253 -1.8613949176 N -2.0918244596 3.7078893735 -0.8960907682 C -3.9168240841 -1.6437085892 0.6464382035 C -3.6602012583 -0.2618901252 -0.0084315970 C -2.2314678160 0.2823393931 0.1279092088 C -3.3708029676 -2.7793701533 -0.2242768017 C -3.3193415675 -1.7282729354 2.0507696514 C -5.4359103171 -1.8377623841 0.7403577005 C 0.0022349696 -0.4857485677 -0.2300335285 C -2.0830585972 2.7791708483 0.0263668412 C 0.8006135983 -1.4164476778 -0.8890480524 C 0.5928010955 0.4756902492 0.5799318962 C -2.1493167901 2.9785927971 -2.0276714372 C 2.7922370497 -0.4088961656 0.0493805078 C 2.1739850090 -1.3770112744 -0.7457499298 C 1.9748999676 0.5052051950 0.7074660122 C 4.2608959847 -0.3506939522 0.1778050219 C 4.9246335545 0.8772928433 0.2096425484 C 5.0206679451 -1.5189854573 0.2629682942 C 6.3056212241 0.9354527963 0.3233761579 C 6.4018749392 -1.4607820350 0.3763142242 C 7.0505061904 -0.2334206735 0.4068260256 H -3.8907782449 -0.3488230049 -1.0794821454 H -2.0173493870 0.4646408588 1.1871426176 H -2.2845919114 -2.8045166796 -0.2668490063 H -3.6996850844 -3.7400273154 0.1754994734 H -3.7441408257 -2.7100959540 -1.2485980458 H -3.6460615258 -0.9016592568 2.6846761841 H -2.2274828364 -1.7350462079 2.0396371830 H -3.6334494984 -2.6529145380 2.5382631458 H -5.9055122767 -1.1543958041 1.4485976407 H -5.6585191193 -2.8499048204 1.0822032755 H -5.9243501157 -1.7134009341 -0.2301101256 H -5.3345606734 0.6935119990 0.2439735923 H -2.0473224478 2.9359447909 1.0929857232 H 0.3406316559 -2.1648364150 -1.5217912347 H 0.0166419815 1.2073431061 1.1281214296 H -2.1644078653 3.4197250429 -3.0116980197 H 2.7733351430 -2.1004256428 -1.2836747723 H 2.4125604810 1.2565923464 1.3521485273 H 4.3598348755 1.7972490602 0.1230657513 H 4.5287143601 -2.4838426577 0.2592158315 H 6.8007841781 1.8975859425 0.3371098676 H 6.9716298015 -2.3779726659 0.4482990853 H 8.1279436766 -0.1881773961 0.4939208054 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF83/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 CONF83 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF83/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 CONF83 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF83/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 CONF83 water 0 1