%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Dimpropyridaz CONF40 water 0 1 O 1.8430639689 -2.6945206820 -1.2593077926 N -2.0048296987 -0.7207304398 -0.2513115845 N -1.9936416244 -1.0366008075 -1.5506518907 N 2.3264913439 -0.9736810225 0.1269189886 N 1.3462920183 2.5422640967 -0.2494245370 N 1.6560926755 3.0547942776 0.9240738680 C -3.2302348194 -0.1874510157 0.3370552066 C -3.5648568389 1.1765930008 -0.2860395366 C -4.3514312777 -1.2089068394 0.2257874372 C -0.8044433680 -0.8686713959 0.3366844716 C -4.7901747845 1.7848395981 0.3865956366 C -2.3833238321 2.1350648384 -0.1930474691 C 0.0471026864 -1.3239627171 -0.6637118547 C -0.7661974742 -1.4208857900 -1.8066870531 C -0.5699883472 -0.6250931633 1.7826237952 C 1.4589251625 -1.7139238008 -0.6341038950 C 3.6913280869 -1.4723361632 0.3333480471 C 2.0959350156 0.3739484879 0.4370350088 C 4.6697079426 -0.9493029834 -0.6982965031 C 2.4493119878 0.9194301940 1.6519592313 C 1.5578541295 1.2668424910 -0.4988948904 C 2.1988612575 2.2722824789 1.8381167457 H -3.0107843292 -0.0257824209 1.3941990777 H -3.7991393227 1.0145213122 -1.3432247424 H -4.0316160282 -2.1798406994 0.6038667057 H -5.2087057430 -0.8978880979 0.8199790165 H -4.6842434305 -1.3333196669 -0.8048208472 H -4.6399943488 1.8867176827 1.4640969437 H -5.6908196029 1.1920643788 0.2289492268 H -4.9864318374 2.7804280384 -0.0132524074 H -2.0870854340 2.2996660356 0.8459163718 H -2.6469653361 3.1056365390 -0.6156611255 H -1.5094641911 1.7773059203 -0.7380544120 H -0.4814653769 -1.7333052853 -2.8000330463 H 0.3543013975 -1.0970149392 2.1049557084 H -0.5020683613 0.4411825592 2.0061374528 H -1.3728382425 -1.0412508247 2.3908939205 H 4.0080960211 -1.1862253911 1.3346782040 H 3.6590179244 -2.5583836040 0.3248260817 H 5.6613632584 -1.3567591976 -0.5015717557 H 4.3820626010 -1.2396752756 -1.7078213988 H 4.7460251796 0.1377288502 -0.6625466108 H 2.8855135422 0.3356366099 2.4509084520 H 1.2993598705 0.9409716558 -1.4982369117 H 2.4425901769 2.7454950723 2.7800221469 --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 Dimpropyridaz CONF40 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 Dimpropyridaz CONF40 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 Dimpropyridaz CONF40 water 0 1