%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization streptomycin CONF315 water 1 1 O 0.4668735337 0.6272549641 -0.5257830470 O -0.7755881389 1.3101424598 -2.3582288135 O -2.7876923689 0.1212872190 -0.0125962524 O -3.0639750791 0.3434286042 2.2826795443 O -3.6089786496 1.9671694823 -1.8068362920 O 1.2043660491 -0.2949177435 -3.3118199374 O 4.7089005695 -0.8801548612 0.9302956976 O 3.9145299819 -0.4799761097 -3.7764973416 O -5.0735211323 -3.1337468426 1.3262903157 O -2.6630611366 -3.2031315493 2.9217544785 O -2.0130512058 4.0342959317 0.4893612523 O -0.8427110121 -1.5893987242 4.3717355014 N 1.9794427282 -0.4894381849 1.5022088117 N 5.5965396086 -1.3390251954 -1.6187257525 N -5.4632385935 -0.8626064358 -0.3035011978 N 3.2164564953 1.0387869743 2.7327964151 N 1.6724202847 -0.3033963675 3.7664693627 N 6.6660104866 0.4988137293 -2.6667725714 N 7.8198776804 -1.4236599891 -2.1652071916 C -1.8572630011 1.1300394530 -0.2798675485 C 1.4929390357 -0.2841269051 -0.8832938239 C -2.4450224332 2.3097233395 -1.1110823758 C -0.7589057610 0.5355020885 -1.1856920409 C 2.5538897668 -0.1510963563 0.2130311452 C 2.1007060797 0.0090033107 -2.2643454051 C 3.7689524938 -1.0131068843 -0.1094490522 C -1.2468604790 2.6150511788 -2.0321102675 C 3.3537080225 -0.8229367765 -2.5289101611 C 4.3873801916 -0.5835096784 -1.4391405241 C -3.6961579931 0.3395991878 1.0316560808 C -4.7443064838 -0.7715857330 0.9510461349 C -4.0955359490 -2.1185088316 1.2721989054 C -3.3975457589 -2.0307894734 2.6187109135 C -2.4092977238 -0.8647750524 2.6395324924 C -1.5599154707 3.3841546868 -3.2883710471 C -2.7948000091 3.5087876989 -0.2630468922 C -1.8272985727 -0.6336944398 4.0307230760 C 2.3008857732 0.0728273060 2.6636159196 C -6.4377013401 0.1970631340 -0.5026286666 C 6.6180754892 -0.7687901213 -2.1606254890 H -1.3976922251 1.5159304842 0.6360466380 H 1.0953409386 -1.3100163380 -0.8854689070 H -0.9772488548 -0.5009498143 -1.4617610179 H 2.8643957996 0.8985419816 0.2371154632 H 2.3861601032 1.0706626138 -2.2877783008 H 3.4422888295 -2.0612392040 -0.1940403375 H -0.4846367594 3.1515180655 -1.4537495266 H 3.0739857459 -1.8879812356 -2.5173182599 H 4.5663198690 0.5023354131 -1.3711664908 H -4.1690911349 1.3253275789 0.9525284323 H -5.4796794952 -0.5581842010 1.7350161950 H -3.3450508915 -2.3546446192 0.5026530023 H -4.1592788676 -1.8454942188 3.3897862483 H -1.5808716647 -1.0720954053 1.9465314206 H -0.6521530423 3.5414417057 -3.8704425040 H -2.2861764820 2.8716516012 -3.9178793236 H -1.9595969577 4.3657776641 -3.0327940829 H -3.8243882543 3.8847762743 -0.3844797510 H -3.4431273921 1.2136060072 -2.3865154185 H 0.5621061628 0.4246311490 -3.3824107680 H -4.7986459642 -0.8513878864 -1.0685421942 H 5.5458184424 -1.1990700209 0.5597920294 H 3.2288909328 -0.5786037189 -4.4470268615 H -1.3438305986 0.3450247414 4.0573212074 H -2.6354600102 -0.6187853580 4.7726456535 H -5.6472234384 -2.9844949575 0.5625372563 H -3.2717557333 -3.8726437991 3.2508193347 H -6.9085969308 0.0767755478 -1.4774837291 H -6.0334892624 1.2135927267 -0.4569286292 H -7.2233849588 0.1227022705 0.2496456750 H -1.2029170722 -2.4649691729 4.1741983328 H 3.4446254970 1.4155981371 3.6399716236 H 3.9500729338 1.0837525394 2.0440072793 H 0.8348036762 -0.8823286805 3.7573489757 H 1.9467296235 0.0927453726 4.6516622680 H 5.8146772814 0.8719979776 -3.0510388800 H 7.4874763776 0.7556061147 -3.1908644546 H 8.4404633438 -1.2345766662 -2.9371133303 H 7.7675485083 -2.3988667722 -1.9206454609 H 1.3361598369 -1.2695695539 1.5337983805 --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 CONF315 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 CONF315 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 CONF315 water 1 1