==========================================
 Charge Optimization GUI Debugging Output 
==========================================
INPUT SECTION
psfPath: C:/Users/kmcguir/Desktop/Amantadine/AMT1.0.psf
pdbPath: C:/Users/kmcguir/Desktop/Amantadine/AMT.1.pdb
resName: AMT1
parList:
	C:/Users/kmcguir/Desktop/Amantadine/par_AMT.0.par
log file: C:/Users/kmcguir/Desktop/Amantadine/ChargeOpt.log
-------------------------------------------
CHARGE CONSTRAINTS SECTION
chargeGroups: N {H H2 H3} C {C2 C3 C4} {C5 C6 C7} {C8 C9 C10}
chargeInit: -0.1670 0.3300 0.1710 -0.1820 -0.0860 -0.1800
chargeBounds: {-1.0 0.0} {0.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0}
chargeSum: -1.35
-------------------------------------------
QM TARGET DATA SECTION
baseHFLog: C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-sp-HF.log
baseMP2Log: C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-sp-MP2.log
watLog: C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/wat-sp.log
logFileList:
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H2.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H3.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H4.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H5.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H6.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H7.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H8.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H9.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H10.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H11.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H12.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H13.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H14.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H15.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H16.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H17.log
	C:/Users/kmcguir/Desktop/Amantadine/WaterInteractions/AMT1-DON-H18.log
atomList: H H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
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
-------------------------------------------
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
==========================================

QME(water): -47665.46269478201
QME(cmpd): -278072.179631497
scaled QMEn: -19.10438740223413 -19.108742493954487 -19.10034219343681 -8.431444214838557 -8.436803880014923 -8.43486602064222 -8.431807199765462 -8.430116664809175 -8.436577650946564 -5.47482726191869 -5.314199522587005 -5.319613744639791 -5.281205720654689 -5.3176067799353035 -5.475948950757738 -5.480084360167384 -5.280207693956326 -5.28271221710369
QMDist (unshifted): 1.854885458946228 1.8548221588134766 1.8553065061569214 2.4061169624328613 2.4058942794799805 2.405487537384033 2.4064788818359375 2.406278133392334 2.4054007530212402 2.578853130340576 2.4942150115966797 2.4943056106567383 2.4966230392456055 2.4944236278533936 2.5779213905334473 2.5778965950012207 2.4967589378356934 2.496352434158325
QM Standard Orientation Coordinates:
2.687203 -0.000165 -0.000366
3.058558 0.539294 0.794725
3.058932 -0.958072 0.069096
1.158876 -0.000055 0.000121
3.057956 0.419640 -0.864237
0.687310 -0.632535 1.304816
0.687068 1.446558 -0.104625
0.687416 -0.813856 -1.199969
1.065690 2.035267 0.744081
1.065865 1.906710 -1.028955
-0.851041 1.442886 -0.104225
1.065996 -1.844358 -1.136261
-0.851555 -0.811918 -1.197164
1.065810 -0.372800 -2.133954
1.065433 -0.061322 2.165465
-0.851091 -0.630891 1.302274
1.065795 -1.661438 1.390121
-1.015687 1.400185 2.064662
-1.199787 -1.395386 -2.058441
-1.354770 0.813756 1.199849
-1.354422 -1.446658 0.104504
-1.199234 -1.084372 2.236988
-2.451021 0.642918 -1.325726
-1.199924 2.479338 -0.179495
-1.354663 0.632435 -1.304936
-1.016088 1.088309 -2.244916
-1.015228 -2.487676 0.180301
-2.451004 -1.469695 0.106105
-2.451253 0.826285 1.219144
QM Dipole Vector: 8.2111 0.0011 0.0001
QM Dipole Magnitude: 8.2111

Reference trajectory loaded: 59
Shift trajectories loaded: 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77

0 elements added to ljPar array
29 elements added to atomInfo array
8874 elements added to atomDist