PcDNIW ,tracx$_I7&;xZ  I(T?L:,wI1ZQ X4$Kdnob6  bmys(CCOOHHHHLpLpNTApC Alkane C CarbonylH H Carboxyl Lp Lone Pair O Carbonyl O Carboxyl*#rSp TNIpjY5c>|n} #n3Mcnm'lrn}l(msq he ngSeORTSRSMcPiDNIWRSMcSMApIAMtAtomsCBALAtomstcAp#XTtActual MeasurementCRPprohsCBALActualtpOp#XTtOptimal MeasurementCRPprohsCBALOptimalLUQpTLQtQualityCBALQuality Measurement Measurements%dh1WEVcWEVc( soppSTEpVNFpGSMc6PiDNIWGSMcGSMpTXETMessage CBALMessageSMApIAMtAtoms&\CBALAtomsMessageMessages bp8j:Warning: Arbitrary dihedral chosen for O(5)-C(2)-O(3)-H(4) Adding lone pairs to O(3) 6Note: Some parameters are not finalized (Quality = 3). s Iteration 61: Minimization terminated normally because the gradient norm is less than the minimum gradient norm  Stretch: 0.0611  Bend: 0.5203  Stretch-Bend: 0.0444  Torsion: -0.5509  Non-1,4 VDW: -0.2030  1,4 VDW: 0.6228  Dipole/Dipole: 3.7200 Total: 4.2146 %dh1 WEVcWEVc( sopp STEpVNFptaMp?????PASp.`ff????noCp.`ff????PYTp+S&lBdahSdZnRZpXDDVp2roCp"ceRpSpAp"tnCpxPBp NRTpVS#pDPSpIPSp"CCPptAPp"MZPpsMPp"LBPpOBPp"CPPpFWTp SystemSWTp PrlCfnpm DNIWVSSp DNIWPlbLDNIWSystem VDMptAMp"PSSpWDVpPSDpWDVptDwVDNIWw lcSpZdnbpDNIW& sVBRsVCMsVsMsVBSsVbMsVTMTMsVdWTMtHsMsOrSpDNIWdnbpDNIW&