==========================================
 Charge Optimization GUI Debugging Output 
==========================================
INPUT SECTION
psfPath: D:/Nibedita/nibe/sys-prep/step1_pdbreader_ng25.psf
pdbPath: D:/Nibedita/nibe/geometry optimization/ng25-geo-opt.pdb
resName: NG2
parList:
	D:/Nibedita/nibe/sys-prep/toppar_old/water.prm
	D:/Nibedita/nibe/sys-prep/ng2-ok.prm
	D:/Nibedita/nibe/sys-prep/in progress par/par2_NG2.0.par
log file: D:/Nibedita/nibe/charge optimization/charge-opt/Charge-Opt.log
-------------------------------------------
CHARGE CONSTRAINTS SECTION
chargeGroups: N1 N2
chargeInit: -0.5510 -0.3450
chargeBounds: {-1.0 0.0} {-1.0 0.0}
chargeSum: -0.90
-------------------------------------------
QM TARGET DATA SECTION
baseHFLog: D:/Nibedita/nibe/charge optimization/log-files/NG2-SP-HF.LOG
baseMP2Log: D:/Nibedita/nibe/charge optimization/log-files/NG2-SP-MP2.LOG
watLog: D:/Nibedita/nibe/charge optimization/log-files/WAT-SP.LOG
logFileList:
	D:/Nibedita/nibe/charge optimization/calculations/N3/NG2-ACC-N1.LOG
	D:/Nibedita/nibe/charge optimization/log-files/NG2-ACC-N2.LOG
atomList: N1 N2
indWeights: 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: simulated annealing
Simulated Annealing Parameters: Temp. 25, Steps 20, Iterations 15
Override ReChargeFromPSF: 0
Override Charges: 
debug: 1
==========================================

QME(water): -47665.462694719296
QME(cmpd): -1151313.2965597827
scaled QMEn: -11.487544569766323 -4.309935971873055
QMDist (unshifted): 2.98162841796875 4.164274215698242
QM Standard Orientation Coordinates:
6.163944 -3.015022 -1.579028
4.873952 -2.260007 -1.381028
3.777950 -2.450994 -2.210028
2.590958 -1.764980 -2.010028
2.474969 -0.859979 -0.965028
3.568971 -0.641992 -0.137028
4.739963 -1.337006 -0.347028
5.782965 -1.167018 0.527972
6.685977 -0.177028 0.356972
6.668988 0.746972 -0.670028
7.678999 1.715960 -0.720028
8.666000 1.829949 0.136972
8.648990 0.927949 1.107972
7.713978 -0.094040 1.291972
8.102969 -0.818045 2.474972
9.218976 -0.218058 2.932972
9.557988 0.835938 2.113972
1.231978 -0.064965 -0.688028
0.065971 -0.668951 -1.058028
-1.249023 -0.183936 -0.921028
-2.288034 -1.086924 -1.093028
-3.602029 -0.676908 -0.998028
-3.938014 0.642095 -0.725028
-2.883003 1.542083 -0.563028
-3.151986 3.000086 -0.277028
-2.050978 3.728073 -0.276028
-3.963980 3.536096 -1.181028
-3.728984 3.177093 0.904972
-1.557008 1.144068 -0.658028
-5.408009 1.044113 -0.682028
-6.266021 -0.024877 -0.207028
-7.651019 0.162139 -0.601028
-8.495033 -1.024851 -0.163028
-8.405035 -1.217853 1.271972
-7.021037 -1.399869 1.666972
-6.177024 -0.212878 1.231972
-9.256047 -2.285843 1.767972
-10.744044 -1.956825 1.704972
1.288991 1.014035 -0.168028
6.977952 -2.341032 -1.824028
6.067935 -3.734021 -2.383028
6.443937 -3.545025 -0.676028
3.853942 -3.144995 -3.028028
1.777956 -1.921971 -2.697028
3.502980 0.066009 0.666972
5.900987 0.745981 -1.417028
7.662007 2.434960 -1.519028
7.606959 -1.661039 2.907972
9.816974 -0.450065 3.789972
10.329996 1.449929 2.226972
0.130960 -1.624952 -1.320028
-2.072046 -2.121926 -1.300028
-4.392038 -1.391899 -1.127028
-0.773000 1.853059 -0.519028
-5.712006 1.294116 -1.694028
-5.544999 1.944114 -0.090028
-7.699018 0.250139 -1.682028
-8.072008 1.076144 -0.174028
-8.165044 -1.915855 -0.706028
-9.524031 -0.833840 -0.439028
-6.597048 -2.314874 1.240972
-6.974039 -1.487869 2.745972
-6.513013 0.680125 1.765972
-5.143026 -0.388890 1.503972
-8.991050 -2.452846 2.805972
-9.063059 -3.226845 1.241972
-11.115043 -1.895821 0.687972
-10.941033 -1.009823 2.195972
-11.315053 -2.729819 2.209972
QM Dipole Vector: 0.2835 -5.9878 -0.9567
QM Dipole Magnitude: 6.0704

Reference trajectory loaded: 124
Shift trajectories loaded: 125 126

23 elements added to ljPar array
69 elements added to atomInfo array
2346 elements added to atomDist