%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF263 water 0 1 S -1.5762296713 2.1338767756 0.0436431508 S 2.1617544770 -2.3119875625 -0.9918405223 O -2.3384392143 1.9446666001 -1.1743452387 O -1.9957160050 3.1098374012 1.0262492345 O -1.1409549201 4.9665408230 -0.9211853617 O 1.1452107558 -1.9622199492 -1.9764568395 O 1.8054053188 -3.1347081847 0.1537752485 O 0.2210748632 5.7958604469 0.6516912147 O -0.3984554125 1.2340764713 2.6128632355 O -0.6378074087 -5.5108877293 1.8790160926 O -2.0899067938 -2.9494088551 -1.7090539076 N 2.7473867504 -0.9048226801 -0.3848546705 N -1.5564150745 0.6275704373 0.7464806514 N -0.7180898839 -0.9635700933 2.2151166426 N -0.7085601204 -3.2340247515 2.0686700239 N -1.4557819320 -1.9414683547 0.2424690386 C 0.1382506668 2.4057028312 -0.3600027689 C 2.2659157261 1.4337678334 -0.9171449995 C 3.0881467057 0.2157726404 -1.2464704785 C 0.9075558477 1.2986525646 -0.6633117504 C 0.6955396389 3.6831601176 -0.3354521426 C 2.8338069456 2.6974888268 -0.8580790332 C 2.0570271750 3.8101029875 -0.5696940444 C -0.0968086928 4.9247413364 -0.1178541986 C 3.4943114021 -3.1108076925 -1.8525524861 C -0.8567874576 0.3649757804 1.9026840331 C -0.9759878490 -2.0942227166 1.4637155947 C -2.0517041716 6.0596657238 -0.7652829000 C -0.8982994944 -4.3281073907 1.3457424035 C -1.6319014372 -3.0477897300 -0.4729159325 C -1.3687413998 -4.3050748498 0.0387493999 C -0.1620447039 -5.5756471291 3.2211089150 C -2.3525298130 -1.6556310219 -2.2467206229 H 4.1495318897 0.4406287978 -1.1509458258 H 2.9259787895 -0.0448565564 -2.2940620881 H 0.4727501511 0.3083619824 -0.6831732069 H 3.8942529016 2.8238427002 -1.0333792288 H 2.5163188339 4.7888650803 -0.5398769396 H 3.3433803594 -1.0274968896 0.4240266288 H -1.7874501003 -0.1884573814 0.1570172509 H 4.3043063316 -3.3081259040 -1.1543119273 H 3.8445687006 -2.4721897683 -2.6605208240 H 3.1230032728 -4.0480892878 -2.2643092824 H -2.4521481789 6.0978462218 0.2468460182 H -2.8590469477 5.8751907679 -1.4666918733 H -1.5726641111 7.0075909066 -1.0056355406 H -1.5142451977 -5.2058035900 -0.5389875694 H -0.0184868440 -6.6320204987 3.4301051618 H -0.8859040240 -5.1675443038 3.9256855981 H 0.7879521959 -5.0555294949 3.3388065649 H -2.6972820436 -1.8243865091 -3.2629398494 H -3.1373584283 -1.1405530400 -1.6923069752 H -1.4524848390 -1.0424842921 -2.2776977472 H -0.2770241000 -1.1352134964 3.1090608272 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction CONF263 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 CONF263 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point CONF263 water 0 1