%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Flucythrinate CONF89 water 0 1 F -3.6009951826 -3.1274979132 1.4400738258 F -4.7875336240 -1.6725713708 0.3701484036 O 3.4069506163 0.3889962134 0.6928843734 O 3.5366612108 -0.0450528669 -1.4957536490 O -2.7370016817 -1.9469636661 -0.2382166652 O -1.3817111275 1.6485513386 0.7106947496 N 4.0917588855 2.9426135105 2.6695084528 C 2.9301087656 -1.8183794646 0.0387258254 C 3.5689318658 -2.9174004731 -0.8228442593 C 1.4139904706 -1.8180579583 -0.0064847252 C 5.0865293767 -2.9027719728 -0.6741211517 C 3.0171523673 -4.2793282565 -0.4193718474 C 3.3487161384 -0.4287686696 -0.3710675818 C 0.7276385708 -1.6317435561 -1.2053890292 C 0.6734856756 -2.0136045433 1.1498831199 C 3.4392429117 1.7829778678 0.4215173129 C -0.6536135425 -1.6626392166 -1.2456569185 C -0.7158815993 -2.0573029633 1.1288620916 C -1.3747106699 -1.8858895627 -0.0793980084 C 2.0894548525 2.2917537773 -0.0331422633 C 0.9353306432 1.7465768229 0.5113067687 C 2.0161892560 3.3053104332 -0.9771482571 C -0.3026888516 2.2195559039 0.1018115501 C 3.8102322238 2.4144349391 1.6878066417 C 0.7711996429 3.7858068017 -1.3562732880 C -0.3933496931 3.2546609303 -0.8222395564 C -3.5560310816 -1.9077423296 0.8476827022 C -2.6152755789 1.6260238763 0.1095727324 C -2.7837407639 1.2963665426 -1.2293620898 C -3.7104280878 1.8791704231 0.9229389492 C -4.0675325345 1.2367254630 -1.7523422908 C -4.9891920941 1.8045882573 0.3883919493 C -5.1733060179 1.4916829704 -0.9514212072 H 3.2362897814 -1.9770412525 1.0769041587 H 3.3146667784 -2.7369049053 -1.8718238945 H 5.5387112737 -3.6876373543 -1.2818010529 H 5.3773681741 -3.0810625252 0.3637609641 H 5.5337025496 -1.9576243950 -0.9859657496 H 3.2009336258 -4.4799229137 0.6389448087 H 1.9434868444 -4.3607056625 -0.5907484960 H 3.4998034260 -5.0710067105 -0.9935892640 H 1.2676627059 -1.4680984329 -2.1294128133 H 1.1827216599 -2.1540857571 2.0952242076 H 4.2110036944 2.0364320800 -0.3122628942 H -1.1767774893 -1.5251961733 -2.1833516651 H -1.2394541028 -2.2426436850 2.0569154875 H 0.9787332709 0.9601808035 1.2551191562 H 2.9194659371 3.7172284426 -1.4086005595 H 0.7019341625 4.5850801530 -2.0819381935 H -1.3523790347 3.6503536147 -1.1292676768 H -3.2887903609 -1.1554781760 1.5925646604 H -1.9310890641 1.0850318409 -1.8622229357 H -3.5614706085 2.1284924527 1.9661668581 H -4.2005593647 0.9835566038 -2.7960526827 H -5.8424137274 2.0013020564 1.0243764026 H -6.1706270547 1.4404434346 -1.3674271966 --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 Flucythrinate CONF89 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 Flucythrinate CONF89 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 Flucythrinate CONF89 water 0 1