%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxytetracycline CONF21 water -1 1 O 0.1055670164 -2.2626844219 -2.5054615788 O -1.0542772284 0.4652690446 -2.6892731497 O 1.9971607151 -1.8039997862 1.0910360471 O -0.6166277349 2.3230936810 -0.1767374682 O -3.2825207839 1.4871523222 -2.0271747463 O 1.6904520358 2.5939091334 0.5751644156 O -2.8191287423 -0.1904912233 2.3623404409 O 4.2156115301 3.1254463447 0.7685771164 O -5.3907746162 1.7584854960 -0.2683270746 N -1.8770753274 -2.5361092867 1.0063320346 N -4.9022699538 1.3803368807 1.8846951439 C -1.2589904134 -1.0901368111 -0.8600818475 C 1.3147865797 -0.7487417076 -1.0132704684 C 0.1029097492 -1.7052214607 -1.2042989525 C -1.3641656461 0.3456944745 -1.3216036036 C -1.5483914393 -1.1635826969 0.6399296306 C 2.4459226032 -1.4171916910 -0.2005029515 C 0.9645742590 0.5997764276 -0.4323955708 C -0.3302043989 1.1782588772 -0.5802793865 C -2.7835854317 0.8706646458 -1.0775797408 C 3.6069343422 -0.4356362903 -0.0126581827 C -2.6079701986 -0.1659709308 1.1383430282 C 1.9513307651 1.3778149024 0.1278981592 C -3.3386976635 0.6416516402 0.2088842102 C 2.8997557100 -2.6969081554 -0.8901064020 C 3.3269107833 0.9264772577 0.2289373158 C 4.9151566686 -0.8772957986 0.0447166574 C -3.2428307180 -2.9310024361 0.7357902209 C -1.4572044379 -2.9509102054 2.3267862407 C 4.3809003237 1.8152880958 0.5305121539 C -4.6107686767 1.2951761949 0.5746994164 C 5.9472594050 0.0114630310 0.3309417036 C 5.6903739342 1.3419034747 0.5759118958 H -2.0217824088 -1.6700595574 -1.3904361185 H 1.7342020611 -0.5706639405 -2.0122507050 H 0.2198807143 -2.5571713801 -0.5346755546 H -0.6331118825 -0.9082461883 1.1840457291 H 3.6499395741 -3.2258490964 -0.3043023740 H 3.3226158424 -2.4837093583 -1.8707252637 H 2.0708328724 -3.3892200773 -1.0240572359 H -0.0575743013 -1.5490820136 -3.1331770245 H 1.6290192366 -1.0380701625 1.5489020242 H 5.1617147450 -1.9132293805 -0.1311954221 H -3.5463280235 -2.6379029833 -0.2697121761 H -3.3232278893 -4.0182322647 0.7891093573 H -3.9775351057 -2.5186373418 1.4407551788 H -2.0840838840 -2.5794646385 3.1455465408 H -1.4698225051 -4.0416738884 2.3840222528 H -0.4329187597 -2.6284434121 2.5128541842 H -1.7600486482 1.0363037852 -3.0485008899 H 6.9668393083 -0.3488813938 0.3676247135 H 6.4931385259 2.0307560745 0.8048134027 H -4.3073037907 0.9160992976 2.5554513207 H -5.8128130080 1.7122018133 2.1572146799 H 3.2694108253 3.3491815552 0.7624087608 H 0.7077745728 2.7735916001 0.3763056517 --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 CONF21 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 CONF21 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 CONF21 water -1 1