%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq scf=xqc Optimization difenoconazole_RR CONF94 water 0 1 Cl 1.7258500337 -0.8490908330 2.7405920737 Cl -7.6640754851 -0.2674920555 -1.8817560920 O 3.5127388824 -0.2254570734 0.4584428232 O 2.7016663234 0.8900466385 -1.3114612253 O -2.6132034140 -1.9463517477 0.5641371859 N 3.7057036788 2.5960135249 0.7176199204 N 4.7175678221 2.4076471404 1.5683595837 N 5.3392991306 3.7740441110 -0.0991900570 C 2.4598728926 0.5850394289 0.0389962187 C 4.0756646327 -0.8610226442 -0.6839059426 C 2.4570275374 1.8939875627 0.8406912806 C 3.8594119293 0.1966525352 -1.7564279651 C 1.1010111699 -0.0952819241 0.1830184942 C 3.4278544015 -2.1972164769 -0.9920340175 C 0.7000009728 -0.7475893516 1.3475014183 C 0.1840377722 -0.0609006039 -0.8637245475 C -0.5479659864 -1.3360761916 1.4659358795 C -1.0650406231 -0.6520693525 -0.7793130126 C -1.4285082067 -1.2903852705 0.3968256587 C 4.0952103726 3.4004872729 -0.2719095073 C 5.6651186319 3.1359355295 1.0404511141 C -3.7574921545 -1.5004414946 -0.0452890456 C -4.0911343531 -0.1541121884 -0.1112892229 C -4.6223673714 -2.4666095733 -0.5372970018 C -5.2947137667 0.2243429544 -0.6847467307 C -5.8319430553 -2.0892960680 -1.0980257490 C -6.1572464824 -0.7444508991 -1.1733950545 H 5.1367619642 -1.0066030630 -0.4771167137 H 2.2676398484 1.7151249879 1.8959472373 H 1.6588047846 2.5344926267 0.4684142316 H 4.7073342663 0.8843040217 -1.8275860331 H 3.6718744625 -0.2263935929 -2.7442499209 H 3.4606745007 -2.8546452270 -0.1231084569 H 3.9712083723 -2.6877468932 -1.8002060261 H 2.3874686590 -2.0975761939 -1.3050107667 H 0.4514072389 0.4325618067 -1.7865845007 H -0.8356612589 -1.8358995663 2.3812420058 H -1.7315800487 -0.6132584534 -1.6303692796 H 3.4426504785 3.7035293444 -1.0743551752 H 6.6373644471 3.2145041002 1.5009581795 H -3.4312955865 0.6077878605 0.2828349644 H -4.3576920620 -3.5141123836 -0.4762046497 H -5.5549963225 1.2723570684 -0.7377054423 H -6.5070937782 -2.8442283035 -1.4766786126 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF94 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF94/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 difenoconazole_RR CONF94 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF94 water 0 1