%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1688/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF1688 water 0 1 O 0.5733737645 -1.4842255352 0.8206456482 O -2.3232706349 -0.1335548205 -1.6281768915 O 0.5553595023 -0.7811479292 -1.2963981864 O -0.5272298109 3.9033520781 -0.9842912895 N -0.2469447409 1.7478248443 -0.3146030454 N 1.5321565050 2.9996128337 -1.2123175555 N 3.4761434356 3.9666565184 -1.5896319777 C 0.6166786073 0.8590788378 0.4606694328 C 0.3820433298 0.9855376538 1.9671515027 C -1.6909929142 1.6229573627 -0.0767826004 C 0.5524146001 -0.5558410301 -0.1100880765 C 0.1763017089 2.9272145701 -0.8201555197 C 0.5156490802 2.4244683863 2.4434727003 C -2.1874937213 0.2515474519 -0.3348865207 C 0.4972917229 -2.8607413122 0.4143381760 C 0.0558571601 -3.6726810435 1.6104334769 C -2.5436005041 -0.7671821661 0.4849797141 C -0.0391079989 -5.1458931639 1.2441787225 C 2.3114536670 2.0643278616 -1.8627777595 C 2.2894941372 4.1274389311 -1.0879343947 C -2.9074798920 -1.8587480998 -0.3594582043 C -2.7475899253 -1.4152522855 -1.6273014920 C 3.4965001117 2.6847212788 -2.0844961079 C -0.5307738475 -6.0464148627 2.3323451084 C -0.8984697081 -5.6847580167 3.5564180629 H 1.6535550860 1.1617497045 0.2954354986 H -0.5853457751 0.5762082251 2.2628796977 H 1.1349823382 0.3762794051 2.4674128344 H -2.2054745741 2.3303552280 -0.7242353671 H -1.9391821226 1.9037152432 0.9490696532 H 0.4936119694 2.4629523810 3.5322913830 H 1.4606826098 2.8680309770 2.1219086422 H -0.2922244806 3.0659751892 2.0873278264 H 1.4786753149 -3.1788394705 0.0541912903 H -0.2171062202 -2.9661532598 -0.4041498135 H -0.9178224037 -3.3094040866 1.9513138065 H 0.7585487397 -3.5376556570 2.4366709570 H -2.5403239170 -0.7485161795 1.5630975186 H 0.9389200217 -5.5101792807 0.9113525213 H -0.6953210593 -5.2725273643 0.3755320341 H 1.9494975138 1.0886114112 -2.1369881231 H 1.9206283561 5.0181751587 -0.6049908331 H -3.2393515303 -2.8391633651 -0.0593678594 H -2.9011717867 -1.8739601331 -2.5907497971 H 4.3626561949 2.2801531812 -2.5825334119 H -0.5853902098 -7.0972361710 2.0639202997 H -1.2440431253 -6.4186647717 4.2730817256 H -0.8715112955 -4.6573082677 3.8984136295 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1688/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 CONF1688 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1688/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 CONF1688 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1688/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF1688 water 0 1