%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF46/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF46 water 0 1 Cl 2.1313048920 0.3668541107 2.4200319656 Cl -7.0194655515 -2.1446982940 -2.0927413658 O 3.7675730198 -0.5230128838 0.2084131127 O 3.0293192132 -0.6559270235 -1.8836713386 O -2.5759683140 0.2913947006 0.8457369098 N 3.3867254581 2.3748732768 0.1134875639 N 2.3178710536 3.1109499720 0.4302502354 N 3.9387781023 3.3779648121 1.9599214271 C 2.9039768937 0.0852992517 -0.7005766525 C 3.8644868463 -1.9126962558 -0.1133633617 C 3.4045682507 1.4959352455 -1.0245780175 C 3.1676240786 -2.0070568436 -1.4770514739 C 1.4495192817 0.0931585658 -0.2280093199 C 3.2418894577 -2.7960772463 0.9433971741 C 1.0293059616 0.2215024710 1.0943271992 C 0.4498722465 0.0388794476 -1.1977374211 C -0.3153736677 0.2531316335 1.4318100723 C -0.8980686359 0.0882979151 -0.8924749146 C -1.2772940752 0.1895564283 0.4379905494 C 4.3340281479 2.5360482470 1.0381179964 C 2.6972659583 3.6861123183 1.5406742644 C -3.5766612359 -0.2994128685 0.1158151075 C -3.4879294197 -1.6153857922 -0.3181550929 C -4.7203980063 0.4470684587 -0.1193563911 C -4.5498415398 -2.1823155695 -1.0038408392 C -5.7887952183 -0.1236811389 -0.7936566520 C -5.6924999375 -1.4324669035 -1.2373727744 H 4.9280006447 -2.1465663578 -0.2039259818 H 2.7903453997 1.9371751320 -1.8077413002 H 4.4281468460 1.4324265871 -1.3941499138 H 3.7578738494 -2.5373398572 -2.2226127733 H 2.1901850946 -2.4963719812 -1.3969396794 H 3.3642271545 -3.8419992299 0.6576725247 H 2.1743376983 -2.6037766888 1.0576466888 H 3.7242319729 -2.6606286932 1.9107240500 H 0.7285926432 -0.0385219534 -2.2395242488 H -0.6176899584 0.3414588835 2.4666795088 H -1.6267851766 0.0564762115 -1.6908818827 H 5.2916058430 2.0429523247 0.9893974255 H 2.0515815018 4.3717940539 2.0666088697 H -2.6040930544 -2.2094914740 -0.1250052202 H -4.7838520998 1.4702848698 0.2265864469 H -4.4818265585 -3.2064529456 -1.3436165535 H -6.6818615461 0.4581860599 -0.9748162096 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF46/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 CONF46 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF46/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 CONF46 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF46/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 CONF46 water 0 1