%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxytetracycline CONF19 water -1 1 O -0.0709570276 2.4190736924 2.2303448183 O -1.0851812047 -0.3138867901 2.6107644408 O 1.7597761517 1.5856525712 -1.3362530140 O -0.5160336833 -2.3439282630 0.1504329128 O -3.0011898713 -2.0007293832 1.8537107109 O 1.8444990383 -2.5342436744 -0.5061298570 O -3.8680416132 0.6874774250 -1.8913011853 O 4.4243012321 -2.9362180309 -0.4015794334 O -4.7718962088 -2.1024043655 -1.4947841761 N -1.6769418344 2.3570735500 -1.3720200527 N -5.6337037532 -1.7240383733 0.5744704046 C -1.3814945648 1.0404210616 0.7040329319 C 1.2256051924 0.8688325839 0.8601527867 C -0.0481000339 1.7501461489 0.9828232829 C -1.3849556628 -0.3862746510 1.2358719156 C -1.7779252726 1.0426651668 -0.7871287225 C 2.2989630685 1.5306407939 -0.0237426900 C 0.9718976480 -0.5378495323 0.3842273196 C -0.2852325477 -1.1792801373 0.5311247738 C -2.7176663310 -1.0423669535 0.9800651546 C 3.5409433886 0.6361446870 -0.0611186352 C -3.1295214509 0.3491982151 -0.9767668404 C 2.0159540116 -1.2852079332 -0.1106137902 C -3.5078949661 -0.7179208435 -0.0683304288 C 2.6350022193 2.9305420467 0.4767652382 C 3.3656791917 -0.7588157869 -0.1780357484 C 4.8178622367 1.1619269798 -0.0845214150 C -1.4502032608 2.3996688311 -2.7988315462 C -2.6247806641 3.3491508937 -0.9187170957 C 4.4896733901 -1.5990183637 -0.3059217059 C -4.7360140708 -1.5542190307 -0.3633975300 C 5.9225837907 0.3211892500 -0.2035092356 C 5.7681365308 -1.0421741659 -0.3131161702 H -2.1516985554 1.5896565975 1.2561693903 H 1.6623475891 0.8089000439 1.8652334344 H 0.0021941510 2.5471782475 0.2440848218 H -1.0617813839 0.4102054208 -1.3312942475 H 1.7508942390 3.5642671264 0.5100995149 H 3.3418222201 3.4278241379 -0.1882456221 H 3.0715762175 2.9071038267 1.4748031277 H -0.1384919152 1.7557246695 2.9264301234 H 2.3776459674 2.0682447899 -1.8981720150 H 4.9845726465 2.2256074400 -0.0079880046 H -2.3494587095 2.2652221599 -3.4109363047 H -1.0169805307 3.3649670548 -3.0720382262 H -0.7341037656 1.6304494731 -3.0892955845 H -2.2688296601 4.3423053921 -1.2002176102 H -3.6349449071 3.2396577588 -1.3318397722 H -2.7091010925 3.3431182484 0.1683362000 H -3.8890918474 -2.3618328045 1.6558447589 H 6.9175894506 0.7462591323 -0.2125155453 H 6.6275442224 -1.6937168599 -0.4044018867 H -5.4548842126 -1.0848025033 1.3428927919 H 3.4985162523 -3.2268104347 -0.4424193175 H 0.8709627631 -2.7635601334 -0.3453105279 H -0.9453504477 -1.1972898689 2.9753426601 --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 CONF19 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 CONF19 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 CONF19 water -1 1