%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization blasticidin-S CONF55 water 0 1 O 1.9352536148 -0.5378502346 -0.6356664519 O -2.1636706829 -0.7251442586 2.4357044391 O -1.0150751827 0.7861203026 -1.9308254227 O 0.7087925127 1.7831486028 -0.9198764429 O 4.7376411999 -3.2360161753 -1.0275628876 N -1.5229201354 -1.2444308045 0.3403000257 N 3.8870660468 -1.4658205411 0.1092166709 N -5.6508182092 -0.1672046018 -0.6011995659 N -3.7416309817 2.9671943184 -0.2807052289 N 6.1950978842 -1.9405603594 0.1105566539 N -5.0142574988 3.3594819236 -2.1726285399 N -2.7685994625 2.9380035013 -2.3780111239 N 7.6288124610 -0.6458036952 1.3173484371 C -0.1179792444 -0.9655081419 0.5413775579 C 0.5336874866 -0.5899819462 -0.7990735617 C -4.4209190023 0.0553568813 0.1390297435 C 2.5333694150 -1.7714600576 -0.3457794765 C -3.8788911409 -1.2243473317 0.8147836262 C 0.5946427289 -2.1519734023 1.1271501412 C -4.6346541431 1.1656581922 1.1633884180 C 1.7889141874 -2.5368282729 0.7023314453 C -2.4555606171 -1.0532843857 1.2867962796 C -4.8613165316 2.5454804420 0.5592741163 C 0.0505628236 0.7915402406 -1.2665950426 C 4.0724086366 -0.4798885371 1.0227439782 C 4.9576706928 -2.2668100669 -0.3019728963 C -2.4389818214 2.9559580623 0.3618910517 C -3.8431110747 3.0723732090 -1.6077277440 C 5.3012160487 -0.1740900496 1.4776212688 C 6.3843076609 -0.9389384713 0.9506061596 H -0.0324443068 -0.1159403646 1.2270913543 H 0.2691599923 -1.3493655335 -1.5480151812 H -3.6668137992 0.3736709954 -0.5875223257 H 2.6310545322 -2.3736400051 -1.2538054787 H -3.9282617871 -2.0408358342 0.0901457517 H -4.5104734263 -1.4943931409 1.6636910134 H 0.0830519786 -2.7058072957 1.9057576454 H -3.7975701468 1.2072821621 1.8608801033 H -5.5125536387 0.9260443595 1.7718461202 H -1.8245627054 -1.5183429284 -0.5833106760 H 2.2739115026 -3.4236261525 1.0927235294 H -4.9890286897 3.2762247700 1.3597859154 H -5.7796932695 2.5457957257 -0.0197016601 H -5.4919735958 -0.8801647707 -1.3031272193 H -6.3480317566 -0.5483588469 0.0294685372 H 3.1940411240 0.0512841923 1.3596857704 H -2.0169395773 1.9551853026 0.4501099555 H -1.7404140874 3.5896903404 -0.1781922653 H -2.5516652811 3.3656534905 1.3644637174 H 5.4536144821 0.6175749540 2.1954561859 H -2.0257107117 2.2688633691 -2.1307381873 H -5.7600490676 3.7894624789 -1.6505320370 H -5.0972321874 3.3613208835 -3.1764221106 H -2.8760894872 3.1330494808 -3.3617398057 H 8.4027238463 -1.1871347533 0.9698709880 H 7.8163276298 0.0950267663 1.9715973459 --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 CONF55 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 CONF55 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 CONF55 water 0 1