%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxytetracycline CONF10 water -1 1 O -0.1043319781 2.3972494768 2.2824050849 O -1.1188579106 -0.3162510180 2.6379886039 O 1.8190133333 1.6419688381 -1.2102280814 O -0.5211048857 -2.3563601626 0.1875610024 O -3.0680017590 -1.9513923733 1.8808324804 O 1.8250603321 -2.5356920015 -0.4937818944 O -3.6923455217 0.5509754636 -2.0394913997 O 4.3895297226 -2.9443001245 -0.5409447826 O -4.7165259341 -2.1713143407 -1.5085788840 N -1.6313670371 2.3309720001 -1.3713593570 N -5.6461065777 -1.6570090434 0.5012285547 C -1.3735992668 1.0283109105 0.7144053018 C 1.2224563213 0.8432898205 0.9414971723 C -0.0480018663 1.7341539895 1.0326374042 C -1.3957098800 -0.3939174123 1.2591208193 C -1.7124552473 1.0127169419 -0.7898629161 C 2.3277748509 1.5184458813 0.1106748513 C 0.9694372046 -0.5523427246 0.4338003949 C -0.2894860964 -1.1926290429 0.5723880618 C -2.7319875112 -1.0344498468 0.9828978615 C 3.5555365563 0.6077681857 0.0432161201 C -3.0328130192 0.2788314360 -1.0453964164 C 2.0086108674 -1.2944464323 -0.0807991870 C -3.4754133664 -0.7357455172 -0.1073787489 C 2.6737830635 2.8893430457 0.6810573325 C 3.3609799002 -0.7763874193 -0.1507805727 C 4.8386584074 1.1180923804 0.0413006754 C -1.3172299597 2.3835096587 -2.7814080063 C -2.6583366195 3.2733587561 -0.9900543230 C 4.4731334025 -1.6182672601 -0.3543235516 C -4.7098947679 -1.5606838555 -0.4091652173 C 5.9313172355 0.2743182638 -0.1484474995 C 5.7579886689 -1.0759645892 -0.3502997178 H -2.1616196236 1.5855088966 1.2320957590 H 1.6215629697 0.7598217498 1.9604213118 H 0.0274055731 2.5337992322 0.2988633033 H -0.9532700076 0.4052591699 -1.3025157583 H 1.7973849073 3.5330358216 0.7243000514 H 3.4019265939 3.4065408407 0.0555492745 H 3.0869934170 2.8137966008 1.6864937394 H -0.2037672689 1.7299217669 2.9709497924 H 2.4536579020 2.1459949836 -1.7335200022 H 5.0196411248 2.1726966871 0.1830048663 H -2.1717160053 2.2130037436 -3.4462146200 H -0.9077074296 3.3657853846 -3.0296933016 H -0.5544436267 1.6442421948 -3.0263254433 H -2.3247789117 4.2864916917 -1.2240117558 H -3.6211554425 3.1262842746 -1.4950737309 H -2.8404040100 3.2427377261 0.0843292352 H -3.9579514520 -2.2981866820 1.6669315099 H 6.9313644385 0.6874135291 -0.1444895324 H 6.6070196607 -1.7292095072 -0.5045676489 H -5.4801206367 -0.9810688861 1.2406127082 H 3.4580415841 -3.2201320419 -0.5712349925 H 0.8505950964 -2.7640958706 -0.3216690053 H -0.9884342307 -1.1982623994 3.0092896942 --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 oxytetracycline CONF10 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 oxytetracycline CONF10 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 oxytetracycline CONF10 water -1 1