%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RSR CONF2 water 0 1 Cl 5.1138892433 0.3361409315 0.9931112277 O -1.3186131231 0.1537695950 1.1363027678 N -0.1530293276 -1.9391268535 -0.5482478971 N 0.6324307335 -1.8020595413 0.5278515301 N 1.8358973249 -2.5033758763 -1.2244011238 C -1.8309720905 -0.1419415209 -0.1414266134 C -3.3775517854 0.0937461362 -0.1340658796 C -1.2684110549 0.8004841448 -1.2633094814 C -3.5746341198 1.3928537579 -0.9153212322 C -2.5153567351 1.3029576566 -1.9978513546 C -4.0768565498 0.0608063765 1.2302187939 C -1.5629124242 -1.6100424687 -0.5042062476 C -0.4235335173 1.9701497880 -0.7392359807 C -5.5496584409 0.4385648295 1.0762920114 C -3.9819236825 -1.2991150553 1.9159880537 C 0.9588180445 1.5822236104 -0.2877763454 C 0.5812144602 -2.3452347820 -1.5808846955 C 1.3692029581 1.7113151077 1.0361859637 C 1.8773320519 1.0840403673 -1.2094295504 C 2.6441946075 1.3396701634 1.4389637031 C 3.1559990391 0.7098666172 -0.8297351816 C 1.8117135457 -2.1398528338 0.0678540422 C 3.5263235756 0.8358918455 0.4988203728 H -3.8263022437 -0.7062955766 -0.7405379342 H -0.6419885990 0.2337060525 -1.9589964809 H -3.4026893002 2.2617424145 -0.2710060410 H -4.5821560939 1.4880605524 -1.3208250498 H -2.8277057249 0.5734166431 -2.7503746252 H -2.3399358886 2.2439996999 -2.5222767456 H -3.6117889640 0.8086982743 1.8795171709 H -1.9684038044 -1.8282996514 -1.4913389407 H -2.0519890383 -2.2790134290 0.2046479016 H -0.9429352490 2.5028673599 0.0590065214 H -0.3196784449 2.6829657621 -1.5622957832 H -0.4349257577 -0.2345320604 1.2197465104 H -6.0660254519 0.3709988630 2.0357435294 H -5.6833377476 1.4568702649 0.7106428767 H -6.0618066940 -0.2329326809 0.3820947609 H -4.4113094124 -2.0865325455 1.2909560736 H -4.5392606150 -1.2943760617 2.8550839275 H -2.9572251246 -1.5800243423 2.1535639492 H 0.1639398269 -2.5287254641 -2.5583406348 H 0.6849922211 2.1075602510 1.7759622409 H 1.5963891359 0.9789878452 -2.2507351475 H 2.9381869267 1.4407647734 2.4750502185 H 3.8483657522 0.3183159618 -1.5623525554 H 2.6839105322 -2.1393556575 0.7020188034 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF2/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 ipconazole_RSR CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RSR CONF2 water 0 1