%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1192/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF1192 water 0 1 O 0.0327444252 -1.6838933845 0.6066723674 O -2.7189126546 0.2670869612 -1.7442751031 O -0.0031706479 -0.8420960725 -1.4575876086 O -0.3763869393 3.9160260364 -0.8385579339 N -0.4026243141 1.7063485564 -0.2995658356 N 1.5310708811 2.7427936663 -1.1486958042 N 3.5939636979 3.4396814140 -1.4872643515 C 0.3303805487 0.6540193520 0.3997400812 C 0.1237930567 0.7088898168 1.9152037371 C -1.8478307839 1.7658466540 -0.0483880952 C 0.0709813242 -0.6977931050 -0.2611046773 C 0.1806875760 2.8413825323 -0.7427246473 C 0.4644344847 2.0772803313 2.4859851362 C -2.5319885760 0.5072225919 -0.4239136036 C -0.1524203747 -3.0206262076 0.1122948240 C -0.1818126266 -3.9556056193 1.2980564305 C -3.0241850247 -0.5251941425 0.3034163398 C 1.1303177684 -3.9994403104 2.0818905496 C 2.1651613148 1.7472889250 -1.8642144368 C 2.4441711022 3.7391413842 -0.9639720782 C -3.5368032207 -1.4716035876 -0.6339492218 C -3.3159765295 -0.9384163324 -1.8570653909 C 3.4270988393 2.2022124295 -2.0606225598 C 1.0590405997 -4.9558761569 3.2283526072 C 1.8064733774 -6.0455431305 3.3587919874 H 1.3989761528 0.8189881984 0.2416930031 H -0.8913340943 0.4234774985 2.1965896131 H 0.7841027183 -0.0338271844 2.3629386113 H -2.2601618590 2.5966200360 -0.6172419610 H -2.0493344175 1.9780417227 1.0033490533 H 1.4653557037 2.3985982001 2.1894285781 H -0.2388781025 2.8527515807 2.1791268011 H 0.4439588727 2.0446318069 3.5748911210 H 0.6638214819 -3.2761047449 -0.5674840134 H -1.0904308869 -3.0725985348 -0.4441341836 H -0.4056539324 -4.9511171199 0.9076897683 H -1.0120206666 -3.6891997839 1.9581472880 H -3.0205164298 -0.6070450234 1.3785147851 H 1.3591065388 -3.0011256989 2.4669132271 H 1.9491065179 -4.2777147087 1.4127429098 H 1.6659265782 0.8528358998 -2.1942175214 H 2.2102484030 4.6410720407 -0.4214152016 H -4.0030460073 -2.4195788780 -0.4216845565 H -3.5328435540 -1.2787115424 -2.8568021858 H 4.2243570867 1.7092953270 -2.5928070439 H 0.3230711946 -4.7269297668 3.9949041181 H 1.7035970278 -6.7050828799 4.2110231524 H 2.5522826821 -6.3174692946 2.6202747077 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1192/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pefurazoate CONF1192 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1192/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 pefurazoate CONF1192 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1192/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF1192 water 0 1