%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF262/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF262 octanol 0 1 Cl 5.4314934400 2.9822880955 -0.9356195088 O -2.2774242033 0.1499096999 2.0473104950 N -0.9321946969 -2.6886397474 0.0907933475 N 0.3856652733 -2.6796539603 -0.1282444498 N -0.6376572361 -4.0037557008 -1.6135560286 C -1.8413432570 -0.4563732789 0.8469780338 C -2.8418412848 -0.2218689242 -0.3133313042 C -0.5982882109 0.3240762850 0.3923310985 C -2.4600364266 1.1714207694 -0.8806535821 C -1.1858860022 1.6179052378 -0.1571101503 C -4.3440577751 -0.3096567086 0.0063292857 C -1.5301055729 -1.9325455874 1.1682572962 C 0.4862929761 0.5056618679 1.4537149915 C -5.1493866177 -0.1443838436 -1.2817841316 C -4.7949021152 -1.6003400960 0.6882485634 C 1.7259146900 1.1300393538 0.8770010156 C -1.5271272924 -3.4820885448 -0.8029580536 C 2.0041210216 2.4829986867 1.0437512917 C 2.6191292535 0.3630957856 0.1308018907 C 3.1374876973 3.0621451399 0.4896819347 C 3.7570209378 0.9216466065 -0.4296408713 C 0.5150169206 -3.4775795283 -1.1578752317 C 4.0067409955 2.2728053453 -0.2439531315 H -2.6295245520 -0.9729945981 -1.0831865411 H -0.1619328969 -0.2253811988 -0.4484059242 H -3.2650903643 1.8932124659 -0.7344667094 H -2.2930047618 1.1088858359 -1.9561342727 H -0.4914833773 2.1395180239 -0.8171549848 H -1.4222245880 2.3032890563 0.6606910486 H -4.5983623076 0.5293999949 0.6652794072 H -2.4320298112 -2.4633037965 1.4683664432 H -0.8460687584 -1.9800641678 2.0156939863 H 0.7512901570 -0.4638414243 1.8831290774 H 0.1109312349 1.1229598145 2.2718832386 H -3.1308914386 -0.2107565670 2.3057128966 H -4.9170464338 0.7810053115 -1.8090031248 H -4.9568926658 -0.9712767238 -1.9697524182 H -6.2204803742 -0.1350564823 -1.0722046224 H -4.5251001842 -2.4835550792 0.1048200159 H -5.8813977790 -1.6085815976 0.7915852495 H -4.3988373637 -1.7363718936 1.6960283356 H -2.5912955286 -3.6584184209 -0.8160119007 H 1.3304584560 3.1050086164 1.6207939076 H 2.4247243566 -0.6935917761 -0.0129222069 H 3.3362585218 4.1154393465 0.6348064133 H 4.4409283316 0.3074557452 -0.9998884637 H 1.4788587064 -3.6930342711 -1.5921021251 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF262/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF262 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF262/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum ipconazole_RSR CONF262 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF262/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ipconazole_RSR CONF262 octanol 0 1