PcDNIW,traca;s^'BL׭\U:+A64H0C20DFHO!JC*ف+=6WPqdW&ednobZ      bmys@CCOOCC HHHHHHH HLpLpNTApC Alkane C CarbonylH Lp Lone Pair O Carbonyl O Carboxyl#rSp  TNIp`)\rjvt5|.Cn|l;nFPn&ln\l I o$M  Bok  D o,k |@+mm u]WmmdZ~ildK~iORTSRSMcPiDNIWRSMcSMApIAMtAtomsCBALAtomstcAp#XTtActual MeasurementCRPprohsCBALActualtpOp#XTtOptimal MeasurementCRPprohsCBALOptimalLUQpTLQtQualityCBALQuality Measurement Measurements%dh1WEVcWEVc( soppSTEpVNFpGSMcPiDNIWGSMcGSMpTXETMessage CBALMessageSMApIAMtAtoms&\CBALAtomsMessageMessages 5@r:lAdding lone pairs to O(3) 6Note: Some parameters are not finalized (Quality = 3). s Iteration 93: Minimization terminated normally because the gradient norm is less than the minimum gradient norm  Stretch: 0.3114  Bend: 1.5130  Stretch-Bend: 0.1741  Torsion: -2.2026  Non-1,4 VDW: -0.4389  1,4 VDW: 4.1970  Dipole/Dipole: 1.9678 Total: 5.5220 %dh1WEVcWEVc( soppSTEpVNFptaMp?????PASp.`ff????noCp.`ff????PYTp+S&lBdahSd`nRZpXDDVp2roCpceRpSpAptnCpxPBp NRTpVS#pDPSpIPSpCCPptAPpMZPpsMPpLBPpOBPpCPPpFWTp SystemSWTp PrlCfnpm DNIWVSSp DNIWPlbLDNIWSystem VDMptAMp$PSSpWDVpPSDpWDVptDwVDNIWw lcSp`dnbpDNIW& sVBRsVCMsVsMsVBSsVbMsVTMTMsVdWTMtHsMsOrSpDNIWdnbpDNIW&