%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization streptomycin CONF338 water 1 1 O 0.4698879135 0.6930770868 -0.5515809342 O -0.7701337866 1.4640701323 -2.3470713578 O -2.7665082548 0.1463332897 -0.0364368347 O -3.0957173563 0.4107390148 2.2481419794 O -3.6175933806 2.0293785535 -1.7886429551 O 1.1627279485 -0.2642354309 -3.3221314926 O 4.6663730811 -0.9249196283 0.9171667072 O 3.8511705402 -0.6464633094 -3.7939894394 O -4.8754786767 -3.2031283060 1.3624285774 O -2.4778741433 -3.0883957845 2.9696627911 O -2.0951021436 4.0361747340 0.6103202560 O -0.8279822364 -1.3502753120 4.4412390057 N 1.9666663980 -0.3932922844 1.4946208525 N 5.4843416188 -1.5701205426 -1.6233975797 N -5.3776868010 -1.0047754139 -0.3388693832 N 3.2530108878 1.1505127992 2.6552562306 N 1.6753931496 -0.0997891057 3.7492874361 N 6.7026509608 0.1390138651 -2.7335264414 N 7.6155531290 -1.9400071260 -2.3654747539 C -1.8576096900 1.1804487633 -0.2821196353 C 1.4669949518 -0.2527476204 -0.8955575789 C -2.4685688812 2.3746826550 -1.0690366689 C -0.7573909607 0.6330545915 -1.2142691257 C 2.5412086691 -0.1280439599 0.1889688457 C 2.0816350159 -0.0064121797 -2.2813743959 C 3.7118782677 -1.0574194620 -0.1095300775 C -1.2692815025 2.7434881143 -1.9656557341 C 3.2795267041 -0.9205421216 -2.5348393400 C 4.3381163712 -0.7190774985 -1.4607345585 C -3.7038164389 0.3370023904 0.9873026852 C -4.6833534001 -0.8362406294 0.9216884068 C -3.9596481348 -2.1325459944 1.2872331176 C -3.2829156814 -1.9714445505 2.6376565268 C -2.3715413020 -0.7439411916 2.6448161357 C -1.5880615190 3.5650180504 -3.1868459699 C -2.8543572557 3.5301199566 -0.1778791944 C -1.8315390577 -0.4389789776 4.0384977214 C 2.3097530320 0.2090181700 2.6295233208 C -6.4005002970 -0.0030359524 -0.5889981799 C 6.5324780179 -1.1169447560 -2.2202979722 H -1.3961119567 1.5470153372 0.6409249051 H 1.0399061693 -1.2664764389 -0.8743198530 H -0.9774188542 -0.3888961894 -1.5378036184 H 2.8984116296 0.9068168966 0.1720077204 H 2.4292239241 1.0358469595 -2.3178715998 H 3.3350595073 -2.0911595972 -0.1477326044 H -0.5219379840 3.2672668457 -1.3566563222 H 2.9345625840 -1.9655850331 -2.4922286072 H 4.5929136452 0.3534030320 -1.4314064975 H -4.2335418103 1.2902056272 0.8749230899 H -5.4415353115 -0.6466748723 1.6898963886 H -3.1889046428 -2.3447304694 0.5310170311 H -4.0634870700 -1.8213790475 3.3976124071 H -1.5201580581 -0.9156970616 1.9701715422 H -0.6805489355 3.7619583965 -3.7571741238 H -2.3046281327 3.0721274694 -3.8424850496 H -2.0024540393 4.5281746415 -2.8877032293 H -3.8876835499 3.8947396330 -0.3018371436 H -3.4239239081 1.3101187495 -2.4022717227 H 0.5925238708 0.5076403291 -3.4289855646 H -4.7029735923 -0.9851773317 -1.0948927653 H 5.4811435632 -1.3096172746 0.5609273404 H 3.1608175917 -0.7404441644 -4.4601483897 H -1.3792772774 0.5549833753 4.0369235452 H -2.6586439972 -0.4207693197 4.7591213234 H -5.4470780462 -3.1151763968 0.5879788471 H -3.0465410250 -3.7984358187 3.2857071859 H -7.1854411175 -0.0798956904 0.1638229165 H -6.8604101149 -0.1901392408 -1.5585698244 H -6.0443952855 1.0322811479 -0.5897323512 H -1.1495301252 -2.2426266652 4.2499148147 H 3.4991076450 1.5555091856 3.5454082342 H 3.9823705916 1.1477717247 1.9608275219 H 0.8293080278 -0.6665420290 3.7720707898 H 1.9674453877 0.3237681100 4.6157295928 H 5.8735833776 0.6170625036 -3.0440225595 H 7.4801689094 0.2668365169 -3.3623792727 H 8.5116075402 -1.5014343080 -2.5108439665 H 7.6485418834 -2.7160148790 -1.7246866853 H 1.2949427372 -1.1467426879 1.5622057302 --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 streptomycin CONF338 water 1 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 streptomycin CONF338 water 1 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 streptomycin CONF338 water 1 1