%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization blasticidin-S CONF56 water 0 1 O 1.9262460650 -0.5817170363 -0.6614355772 O -2.1115987795 -0.6776362282 2.4895699266 O -1.0464664633 0.6762029983 -1.9828926775 O 0.7008139921 1.7223729927 -1.0673113976 O 4.7726527815 -3.2109591973 -1.0161940272 N -1.5252552394 -1.2195840633 0.3844547652 N 3.8768327992 -1.4688185345 0.1313815729 N -5.6638764780 -0.1479760285 -0.4859936192 N -3.7120601019 2.9707381609 -0.3538457750 N 6.1969817606 -1.8783152031 0.1202346031 N -5.0402921904 3.2972051939 -2.2205395623 N -2.8108606182 2.8238159029 -2.4781429659 N 7.5990435414 -0.5511078508 1.3286021149 C -0.1147291360 -0.9471433686 0.5532011280 C 0.5233402343 -0.6407833054 -0.8107770010 C -4.4075040144 0.0825123953 0.2053297062 C 2.5275007488 -1.8003785409 -0.3153913877 C -3.8684837323 -1.1795511076 0.9151298355 C 0.5941464006 -2.1141267998 1.1814714157 C -4.5700442136 1.2357352752 1.1911429850 C 1.7834836003 -2.5213084648 0.7639163212 C -2.4334783535 -1.0140906650 1.3511205606 C -4.8042167984 2.5939396214 0.5421462591 C 0.0334566904 0.7149391419 -1.3432243527 C 4.0394497973 -0.4800364139 1.0465975635 C 4.9676768309 -2.2366597446 -0.2907809751 C -2.3876599425 2.9737450900 0.2429825943 C -3.8569181179 3.0135369149 -1.6808600527 C 5.2606450097 -0.1417311003 1.4977654748 C 6.3619663604 -0.8759320177 0.9643253174 H -0.0084597771 -0.0674968305 1.1972812584 H 0.2515396357 -1.4367792747 -1.5179956856 H -3.6709066772 0.3590134859 -0.5553245375 H 2.6313230393 -2.4421929774 -1.1949059805 H -3.9450054469 -2.0213712522 0.2224310926 H -4.4853616650 -1.4085366736 1.7865330190 H 0.0852796482 -2.6355068532 1.9837484468 H -3.7065521030 1.2946823945 1.8547117122 H -5.4264105069 1.0311587251 1.8415549322 H -1.8504870350 -1.4941694090 -0.5309260317 H 2.2667537122 -3.3949410124 1.1849462815 H -4.8929604916 3.3559119116 1.3185269785 H -5.7440338609 2.5849380445 -0.0013021865 H -5.5432430624 -0.8995443511 -1.1543238419 H -6.3500470834 -0.4781872989 0.1841690921 H 3.1477063067 0.0249151072 1.3894982022 H -2.4635405746 3.4168593626 1.2345636291 H -1.9661461536 1.9746312543 0.3492388323 H -1.7063561656 3.5862685978 -0.3418216143 H 5.3941536814 0.6513195197 2.2178772599 H -2.0663742354 2.1608062001 -2.2223836420 H -5.7658100679 3.7539541984 -1.6927847469 H -5.1656718689 3.2315604579 -3.2175197191 H -2.9435199216 2.9800682598 -3.4656039971 H 8.3869075582 -1.0655005247 0.9714528198 H 7.7686506403 0.1968943626 1.9796149008 --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 blasticidin-S CONF56 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 blasticidin-S CONF56 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 blasticidin-S CONF56 water 0 1