%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridalyl CONF38 water 0 1 Cl -2.5531996179 1.8579899673 3.0269820347 Cl 0.1747561607 3.6043145189 -1.2676898334 Cl 3.3819657181 -1.4369224387 -2.8456377235 Cl 4.3190535006 0.9922129293 -1.6182458304 F -0.5639257171 -4.7975121337 1.1653476577 F 0.8366316530 -4.4577183130 -0.4314482305 F 1.0809330383 -3.4502671029 1.4537067116 O -2.2033557209 3.4205143686 0.5765433662 O -2.9106144395 0.4592228650 -1.0370977499 O 1.8025417342 -0.1998725810 1.7102804003 N -2.5530871271 -1.2954301197 0.3989186081 C -4.1933492027 2.4109382294 -0.5137226181 C -2.9687259695 3.2966125889 -0.6358679441 C -3.9390223494 0.9550902776 -0.1779932857 C -1.2016393168 2.5446124137 0.8022260030 C -1.2365838627 1.7070849504 1.9200687160 C -0.0499955784 2.4755733553 0.0228677770 C -2.1939423923 -0.5967898794 -0.6593343170 C 0.8718990334 0.7149766194 1.3605388508 C -0.2339737247 0.8014974988 2.2017591314 C 0.9721460916 1.5714300293 0.2724654089 C -1.0781952320 -0.9133387020 -1.4441623929 C -0.6685598446 -2.7215206304 0.0638349502 C -0.3156203811 -1.9934749604 -1.0752109053 C -1.7949064216 -2.3259331773 0.7594653154 C 0.1652913917 -3.8558319074 0.5562433496 C 3.0623282018 -0.2066584637 1.0561628791 C 2.9939902952 -0.9210611638 -0.2541070063 C 3.4982373775 -0.5048722760 -1.4048659343 H -4.8783385374 2.8045782324 0.2403818561 H -4.7138880453 2.4894635432 -1.4723152731 H -3.2877703736 4.3100726894 -0.8768683108 H -2.3415665409 2.9581594317 -1.4596553846 H -4.8531489597 0.3739562188 -0.3220400758 H -3.6502889576 0.8389018573 0.8639772049 H -0.2991926083 0.1674706745 3.0759376931 H 1.8302390099 1.5789622985 -0.3827468257 H -0.8267298702 -0.3202043005 -2.3124425131 H 0.5461863694 -2.2599692142 -1.6725385580 H -2.1227115321 -2.8578276347 1.6446799452 H 3.7221730220 -0.7629519000 1.7236226748 H 3.4685148202 0.8037314899 0.9710013151 H 2.5189230737 -1.8939972728 -0.2423642976 --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 Pyridalyl CONF38 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 Pyridalyl CONF38 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 Pyridalyl CONF38 water 0 1