%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF85/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF85 water 0 1 O -4.4243798447 0.8499951570 0.4992072936 O -1.3325291633 -0.6312204585 -0.3873285043 N -2.1403902501 1.5191331399 -0.7401912769 N -2.2276360564 1.4569424497 -2.0707258411 N -2.1665429701 3.5920865270 -1.3789596852 C -3.8902463275 -1.5179128056 0.8833740744 C -3.6475169546 -0.2369978401 0.0437897397 C -2.2211791951 0.3273644899 0.0831415854 C -3.3293406548 -2.7578811396 0.1825843505 C -3.3003151014 -1.3984190473 2.2866900943 C -5.4081148373 -1.7116101499 0.9957132353 C 0.0071006125 -0.4878900690 -0.1991435578 C -2.1158417479 2.7910163531 -0.3444453274 C 0.6116873745 0.5690020189 0.4695935094 C 0.7938181669 -1.5079386339 -0.7269636947 C -2.2325811011 2.7200970370 -2.4038878298 C 2.7993705981 -0.4122883250 0.0742750945 C 1.9943344271 0.5957574872 0.5965235135 C 2.1673635755 -1.4679157234 -0.5875643420 C 4.2682830615 -0.3685203832 0.2106308578 C 4.9993408641 -1.5340894002 0.4478939338 C 4.9614162726 0.8384303781 0.1026952215 C 6.3800419246 -1.4940830094 0.5730684084 C 6.3422005735 0.8784398078 0.2280861354 C 7.0579919084 -0.2875844005 0.4634889754 H -3.8908304752 -0.4717376841 -1.0017758415 H -1.9857584626 0.6452549213 1.1052120117 H -2.2426550558 -2.7884353972 0.1641362798 H -3.6676236875 -3.6560765937 0.7025928499 H -3.6849533990 -2.8293323635 -0.8477052535 H -2.2087889351 -1.3749224872 2.2804949679 H -3.5918467901 -2.2585830066 2.8925378019 H -3.6546775189 -0.5047540199 2.8026957357 H -5.8905236962 -1.7179170216 0.0145972578 H -5.8877281921 -0.9464676580 1.6066015501 H -5.6257284924 -2.6726116810 1.4642084050 H -5.3269290266 0.7311543335 0.1896619673 H -2.0612784548 3.0861313881 0.6917149681 H 0.0460658331 1.3778951452 0.9096292843 H 0.3251624767 -2.3295185932 -1.2536089745 H -2.2819329000 3.0291612007 -3.4359992216 H 2.4410196344 1.4224313510 1.1342376755 H 2.7556214985 -2.2656605814 -1.0226483245 H 4.4855791643 -2.4811772362 0.5551266537 H 4.4216176023 1.7543200439 -0.1025847104 H 6.9263816862 -2.4083472016 0.7636281206 H 6.8604537321 1.8233640345 0.1325920322 H 8.1351248602 -0.2564557419 0.5601649362 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF85/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 CONF85 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF85/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 CONF85 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF85/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 CONF85 water 0 1