%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF49 water 0 1 Cl 0.8831247318 -0.2385498298 2.3910961835 Cl -6.8435723448 -2.0653244826 0.8375755911 O 3.4801864550 -1.0236509349 1.1901060257 O 4.0955306977 -0.1968069928 -0.7752285458 O -2.1102211088 0.3168684398 -1.6577954117 N 3.1116586389 2.4841422279 0.2967384333 N 3.6307206157 2.8903307907 -0.8653637497 N 1.7425491174 4.0173255670 -0.4104239690 C 3.2293640458 0.0241519262 0.3007640958 C 3.8355314007 -2.1777346421 0.4273897825 C 3.6129180122 1.3342005252 1.0000038586 C 4.1317349654 -1.6024780649 -0.9666483532 C 1.7769903905 0.0557523028 -0.1754757223 C 2.7412946332 -3.2216322937 0.4306195952 C 0.6833628002 -0.0510588448 0.6790259481 C 1.4975846884 0.2716716684 -1.5231991906 C -0.6245456392 0.0211545288 0.2239840247 C 0.2059933583 0.3346879338 -2.0096852796 C -0.8582119755 0.2031616762 -1.1308226323 C 1.9819778138 3.1501573439 0.5406925666 C 2.7801864183 3.8087038131 -1.2426284708 C -3.1842505138 -0.2604395157 -1.0253230015 C -4.3027754503 0.5277944861 -0.8097693514 C -3.1828530217 -1.6032613118 -0.6728878271 C -5.4378026557 -0.0297248977 -0.2410373580 C -4.3116053680 -2.1581366575 -0.0924220484 C -5.4310449419 -1.3673774578 0.1185738407 H 4.7395731544 -2.5928478704 0.8782265104 H 4.6959779153 1.4028471733 1.0943614635 H 3.1903501399 1.3519751130 2.0025118283 H 5.1173144306 -1.8756284483 -1.3406167125 H 3.3838238635 -1.9220944878 -1.7006455268 H 1.8210329539 -2.8465173636 -0.0192118703 H 2.5184097535 -3.5579762130 1.4428538217 H 3.0643388391 -4.0916005605 -0.1429773503 H 2.3131057555 0.3832615763 -2.2231178963 H -1.4405224051 -0.0539341592 0.9300829761 H 0.0262992164 0.4891262928 -3.0651523421 H 1.3853697474 2.9893685280 1.4251628318 H 2.9193688039 4.3619406974 -2.1579294716 H -4.2953023470 1.5723294879 -1.0913695992 H -2.3154087373 -2.2257581191 -0.8503461092 H -6.3133481630 0.5829423082 -0.0774611247 H -4.3134772547 -3.2033543616 0.1835432870 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/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 CONF49 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/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 CONF49 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF49/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 CONF49 water 0 1