%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF54 water 0 1 O -4.6177518858 0.3982971527 0.0656769315 O -1.2670949018 -0.5645026507 -0.6749706550 N -2.2344923906 1.5302039719 -0.4547424686 N -2.7131883171 1.8141214822 -1.6716505095 N -1.9229176048 3.6670062878 -0.6835453220 C -3.7924934532 -1.6982774759 0.8624628678 C -3.5760660315 -0.5274171370 -0.1222330099 C -2.2097992607 0.1766198058 0.0491757277 C -3.9221331062 -1.2047477318 2.3054141759 C -5.0880584105 -2.4101541786 0.4619722811 C -2.6502484984 -2.7139379128 0.7866463164 C 0.0646573935 -0.4251396552 -0.4288156482 C -1.7652507068 2.6419421894 0.1156763491 C 0.6073183182 0.1542206932 0.7113194402 C 0.9129723474 -0.9450292826 -1.4023290301 C -2.5067436343 3.1013904424 -1.7580421078 C 2.8512151877 -0.3335635529 -0.0830360576 C 1.9854326897 0.1916337574 0.8723002588 C 2.2825722298 -0.9001666605 -1.2267720038 C 4.3139847368 -0.3029693203 0.1107913630 C 4.9305146478 0.7640612861 0.7680005092 C 5.1172762318 -1.3479804924 -0.3509109877 C 6.3038014773 0.7830915775 0.9610525443 C 6.4909498289 -1.3270803859 -0.1615643707 C 7.0909780139 -0.2622303369 0.4969194658 H -3.5982254056 -0.9360710254 -1.1411829004 H -1.9559347499 0.2584849155 1.1088517835 H -3.0154941427 -0.7150047499 2.6673233667 H -4.7517826823 -0.5103757251 2.4354760567 H -4.1028631882 -2.0528426643 2.9681693025 H -5.2697961156 -3.2595352811 1.1227161886 H -5.0317858409 -2.7959230998 -0.5586152061 H -5.9560804380 -1.7546607192 0.5251422219 H -2.4711711326 -3.0583742106 -0.2331554004 H -2.9071448122 -3.5902209799 1.3850303373 H -1.7094381574 -2.3310404167 1.1848483751 H -4.7197156879 0.9089096695 -0.7445553112 H -1.3377616723 2.6621706717 1.1059244063 H -0.0052303941 0.5601767360 1.5038153136 H 0.4936223034 -1.3825886830 -2.2992045932 H -2.7921262031 3.6598159900 -2.6354921078 H 2.3791026846 0.6230992865 1.7836197883 H 2.9166122906 -1.2988943675 -2.0082412268 H 4.3368763218 1.5990962629 1.1183810677 H 4.6663924540 -2.1990527203 -0.8457849083 H 6.7600188719 1.6223736428 1.4695297170 H 7.0924448116 -2.1510888842 -0.5223517813 H 8.1623200430 -0.2471412804 0.6471788402 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF54 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF54/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 bitertanol_RR CONF54 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF54 water 0 1