%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF69/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF69 water 0 1 O 4.0055235095 0.0157140887 1.2497462579 O 1.3528781726 0.3774535121 0.6387469242 N 2.2249254706 -1.6102020363 -0.1810637095 N 2.3501198357 -2.3878067711 -1.2598339824 N 2.2449675252 -3.6316946115 0.6029653127 C 3.8433683001 1.8870247085 -0.3487380625 C 3.6395336675 0.3807844905 -0.0595436719 C 2.2316342955 -0.1595531791 -0.2986338828 C 3.2051886766 2.8025019761 0.6959226375 C 5.3564487374 2.1382222636 -0.3523658418 C 3.2959346361 2.2268646753 -1.7357706352 C 0.0093844300 0.2992888163 0.4259171489 C 2.1704464190 -2.3609694756 0.9202595894 C -0.7861028225 0.9429675033 1.3691594742 C -0.5867052050 -0.3594638816 -0.6422940087 C 2.3594753864 -3.5866460941 -0.7378983648 C -2.7854231984 0.2842589343 0.1690727475 C -2.1614900823 0.9330368133 1.2380641744 C -1.9699758987 -0.3579116012 -0.7585730018 C -4.2546314327 0.2800048296 0.0265395900 C -5.0851482329 0.2304786829 1.1481490809 C -4.8501078591 0.3257659485 -1.2360335523 C -6.4653890533 0.2272720007 1.0114821659 C -6.2300775273 0.3189449114 -1.3729760133 C -7.0446073178 0.2703470831 -0.2496488748 H 4.2574442065 -0.1554999917 -0.7948018109 H 1.9303518469 0.0596635238 -1.3264873723 H 3.5398820452 2.5627611109 1.7056854882 H 3.4942248244 3.8367562006 0.4985931432 H 2.1170637893 2.7664442774 0.6832938283 H 5.8123264398 1.9430642020 0.6204628486 H 5.5687374454 3.1802283147 -0.5971923284 H 5.8656821149 1.5161144813 -1.0922028757 H 2.2047522112 2.2132269781 -1.7699677314 H 3.6647882903 1.5398022704 -2.5014785510 H 3.6074766900 3.2314719780 -2.0268782095 H 4.9635910589 -0.0563401026 1.2917207488 H 2.0621768412 -1.9637814393 1.9156922664 H -0.3224169320 1.4612699278 2.1987027246 H -0.0142959491 -0.8900754374 -1.3902138058 H 2.4448065483 -4.4685007772 -1.3526577629 H -2.7547768580 1.4610146646 1.9736139595 H -2.4111260723 -0.8944787684 -1.5887557515 H -4.6526247519 0.1746941568 2.1393054048 H -4.2316919383 0.3870187636 -2.1227846697 H -7.0898749972 0.1829736455 1.8941548754 H -6.6691805815 0.3604281864 -2.3611596153 H -8.1213334307 0.2666392220 -0.3561584286 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF69/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 CONF69 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF69/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 CONF69 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF69/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 CONF69 water 0 1