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 Charge Optimization GUI Debugging Output 
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INPUT SECTION
psfPath: /home/bhaddad/ForceFields/salicylate/ffTK/1-sysPrep/sal.psf
pdbPath: /home/bhaddad/ForceFields/salicylate/ffTK/2-geomOpt/SAL.geomOpt.pdb
resName: SAL
parList:
	/home/bhaddad/ForceFields/salicylate/ffTK/1-sysPrep/par_SAL.0.par
log file: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/chargeOpt.0.log
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CHARGE CONSTRAINTS SECTION
chargeGroups: C1 {O1 O2} C2 C3 C4 C5 C6 C7 O3 H5
chargeInit: 0.6230 -0.7600 -0.1080 0.1130 -0.1140 -0.1150 -0.1140 -0.1160 -0.5280 0.4190
chargeBounds: {-1.0 1.0} {-1.0 0.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 0.0} {0.0 1.0}
chargeSum: -1.46
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QM TARGET DATA SECTION
baseHFLog: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-sp-HF.out
baseMP2Log: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-sp-MP2.out
watLog: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/wat-sp.out
logFileList:
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C1.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C2.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C3.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C4.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C5.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C6.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C7.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O1-120a.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O1-120b.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O1.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O2-120a.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O2-120b.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O2.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O3.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C1.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C2.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C3.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C4.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C5.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C6.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C7.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H1.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H2.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H3.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H4.out
	/home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H5.out
atomList: C1 C2 C3 C4 C5 C6 C7 O1 O1 O1 O2 O2 O2 O3 C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5
indWeights: 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
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ADVANCED SETTINGS SECTION
start: -0.4
end: 0.4
delta: 0.05
end: 0.4
offset: -0.2
scale: 1.16
tol: 0.005
dWeight: 1.0
dipoleWeight: 1.0
Optimization mode: downhill
Simulated Annealing Parameters: Temp. 25, Steps 20, Iterations 15
Override ReChargeFromPSF: 0
Override Charges: 
debug: 1
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