%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF71/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF71 water 0 1 O 3.0605024747 2.1995590699 1.0052285442 O 1.0897494136 0.4894270160 0.9734643523 N 2.1843967262 -1.1415429352 -0.2518548800 N 2.5517005862 -1.9917387892 0.7117527122 N 2.1904420199 -3.0886805524 -1.2124825410 C 4.5401271994 1.0311450033 -0.4476643427 C 3.3694244638 0.9026198171 0.5529450093 C 2.0718294210 0.2759964461 -0.0058006324 C 4.1840741970 1.9398664753 -1.6265818998 C 5.7252740283 1.6403383576 0.3113844677 C 4.9910968873 -0.3298504430 -0.9861730762 C -0.2336560544 0.3855859157 0.6726646766 C 1.9698469627 -1.8116947903 -1.3877729136 C -0.7511602239 0.2150164510 -0.6048555915 C -1.1007399332 0.4780078700 1.7579646138 C 2.5411762116 -3.1395067927 0.0888458919 C -3.0108308313 0.2367728967 0.2876104860 C -2.1262856732 0.1443962542 -0.7829329036 C -2.4661328016 0.4071564845 1.5631194914 C -4.4707253992 0.1569058764 0.0869171171 C -5.0717232456 0.7098174557 -1.0458546803 C -5.2867714180 -0.4743817553 1.0281074213 C -6.4439772537 0.6323334518 -1.2318752739 C -6.6591815391 -0.5492833278 0.8436848905 C -7.2443528538 0.0032678624 -0.2876770935 H 3.7073696549 0.2703460225 1.3859845219 H 1.8044229121 0.7484997294 -0.9553470771 H 3.9208012279 2.9487562160 -1.3091452110 H 5.0406471474 2.0243688457 -2.2976460034 H 3.3570080091 1.5496133594 -2.2232959655 H 6.0072946500 1.0271105330 1.1706212233 H 5.5173897708 2.6469667209 0.6714046130 H 6.5954379631 1.7010928670 -0.3445121708 H 4.3041237150 -0.7509144246 -1.7196548685 H 5.1382776151 -1.0635547218 -0.1913764254 H 5.9477229663 -0.2142585377 -1.4986214957 H 2.4587355916 2.1308658569 1.7530463135 H 1.6738601864 -1.3348717047 -2.3091749054 H -0.1237387067 0.1417406894 -1.4813668106 H -0.6996611164 0.6194472158 2.7533887291 H 2.7942657605 -4.0580936317 0.5939233780 H -2.5024301128 -0.0059317166 -1.7867431505 H -3.1173672374 0.5055345825 2.4221752874 H -4.4666242925 1.2241128246 -1.7820013557 H -4.8457587726 -0.9298732592 1.9060157289 H -6.8900446193 1.0729457154 -2.1139147469 H -7.2713686110 -1.0488455486 1.5830559188 H -8.3150197402 -0.0555092981 -0.4320747695 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF71/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF71 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF71/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 bitertanol_RS CONF71 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF71/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF71 water 0 1