%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF95/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF95 water 0 1 Cl 1.7114578710 -0.6178712659 2.7236291620 Cl -7.6519132148 -0.4004770705 -1.9387757563 O 3.4978303229 -0.0984475511 0.4233739136 O 2.7292116863 0.9353635586 -1.3858249972 O -2.5718587144 -1.9212570207 0.5492882728 N 3.7479831614 2.6630840023 0.6767972978 N 4.5977589536 2.5209291852 1.6972050508 N 5.5758231479 3.6321448891 0.0098712705 C 2.4504658716 0.6979132512 -0.0358460535 C 3.9465319619 -0.9179175913 -0.6537188256 C 2.4480695794 2.0462039471 0.6861130973 C 3.3528982576 -0.2319417223 -1.8944773793 C 1.0944382471 0.0137316968 0.1342276966 C 3.5113712107 -2.3591739384 -0.5014681176 C 0.6977440752 -0.6036275590 1.3195949135 C 0.1833132787 -0.0047703425 -0.9175991394 C -0.5363830325 -1.2168589818 1.4504306636 C -1.0513410496 -0.6253069696 -0.8227751674 C -1.4061139406 -1.2350012496 0.3713009947 C 4.3463871613 3.3173239454 -0.3191879139 C 5.6697484307 3.1203256303 1.2516351357 C -3.7240940113 -1.5147466136 -0.0737012922 C -4.0988771452 -0.1791165936 -0.1383283654 C -4.5511309057 -2.5063818892 -0.5790148184 C -5.3088600687 0.1635625244 -0.7206491346 C -5.7674870892 -2.1649469763 -1.1488990297 C -6.1356000850 -0.8309423350 -1.2201917112 H 5.0374352481 -0.8648550185 -0.6611867822 H 2.1378230658 1.9380013148 1.7227508768 H 1.7313713682 2.7066637263 0.1985184173 H 4.1099284629 0.0671775819 -2.6185643852 H 2.6266235424 -0.8765321287 -2.4011937976 H 3.8887130968 -2.7919321979 0.4250020558 H 3.9093184009 -2.9497938582 -1.3280781202 H 2.4249734152 -2.4584185934 -0.5145873938 H 0.4421045039 0.4703856748 -1.8534297354 H -0.8216106454 -1.6877463148 2.3819231337 H -1.7117509388 -0.6312447779 -1.6793916481 H 3.8530305839 3.5601659574 -1.2466893864 H 6.5626241471 3.1964132046 1.8524551874 H -3.4667763667 0.6000655414 0.2678783151 H -4.2535295353 -3.5453008758 -0.5222182813 H -5.6021233768 1.2030958077 -0.7697140172 H -6.4138857291 -2.9392244061 -1.5388496814 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF95/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 CONF95 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF95/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 CONF95 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF95/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 CONF95 water 0 1