--- /dev/null
+[ atomtypes ]
+;name at.num mass charge ptype c6 c12
+ O 8 0.000 0.000 A 0.0022619536 1e-06
+ OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07
+ OA 8 0.000 0.000 A 0.0022619536 1.505529e-06
+ OE 8 0.000 0.000 A 0.0022619536 1.21e-06
+ OW 8 0.000 0.000 A 0.0026173456 2.634129e-06
+ N 7 0.000 0.000 A 0.0024364096 2.319529e-06
+ NT 7 0.000 0.000 A 0.0024364096 5.0625e-06
+ NL 7 0.000 0.000 A 0.0024364096 2.319529e-06
+ NR 7 0.000 0.000 A 0.0024364096 3.389281e-06
+ NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06
+ NE 7 0.000 0.000 A 0.0024364096 2.319529e-06
+ C 6 0.000 0.000 A 0.0023406244 4.937284e-06
+ CH0 6 0.000 0.000 A 0.0023970816 0.0002053489
+ CH1 6 0.000 0.000 A 0.00606841 9.70225e-05
+ CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05
+ CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05
+ CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05
+ CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05
+ CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05
+ HC 1 0.000 0.000 A 8.464e-05 1.5129e-08
+ H 1 0.000 0.000 A 0 0
+ DUM 0 0.000 0.000 A 0 0
+ S 16 0.000 0.000 A 0.0099840064 1.3075456e-05
+ CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09
+ CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09
+ FE 26 0.000 0.000 A 0 0
+ ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09
+ MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09
+ CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07
+ P 15 0.000 0.000 A 0.01473796 2.2193521e-05
+ AR 18 0.000 0.000 A 0.0062647225 9.847044e-06
+ F 9 0.000 0.000 A 0.0011778624 7.6073284e-07
+ CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05
+ BR 35 0.000 0.000 A 0.02765569 6.5480464e-05
+ CMet 6 0.000 0.000 A 0.0088755241 1.936e-05
+ OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06
+ NA+ 11 0.000 0.000 A 7.884019264e-05 7.290000e-08
+ CL- 17 0.000 0.000 A 0.0128097124 6.0466176e-05
+ CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06
+CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05
+ HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09
+SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05
+CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05
+ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07
+ CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06
+CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05
+ FTFE 9 0.000 0.000 A 0.0011778624 1e-06
+ CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06
+CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05
+ OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06
+CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05
+OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06
+NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06
+ SI 14 0.000 0.000 A 0.01473796 2.2193521e-05
+ MNH3 0 0.000 0.000 A 0.0 0.0
+ MW 0 0.000 0.000 A 0.0 0.0
+ CH3p 6 0.000 0.000 A 0.0096138025 2.6646244e-05
+
+[ nonbond_params ]
+; i j func c6 c12
+ OM O 1 2.261954E-03 8.611000E-07
+ OA O 1 2.261954E-03 1.386510E-06
+ OA OM 1 2.261954E-03 2.258907E-06
+ OE O 1 2.261954E-03 1.100000E-06
+ OE OM 1 2.261954E-03 9.472100E-07
+ OE OA 1 2.261954E-03 1.505529E-06
+ OW O 1 2.433170E-03 1.833990E-06
+ OW OM 1 2.433170E-03 2.987943E-06
+ OW OA 1 2.433170E-03 1.991421E-06
+ OW OE 1 2.433170E-03 1.991421E-06
+ N O 1 2.347562e-03 1.943000e-06
+ N OM 1 2.347562E-03 3.577063E-06
+ N OA 1 2.347562E-03 2.384061E-06
+ N OE 1 2.347562E-03 2.384061E-06
+ N OW 1 2.525258E-03 3.153489E-06
+ NT O 1 2.347562E-03 2.542500E-06
+ NT OM 1 2.347562E-03 4.142250E-06
+ NT OA 1 2.347562E-03 2.760750E-06
+ NT OE 1 2.347562E-03 2.760750E-06
+ NT OW 1 2.525258E-03 3.651750E-06
+ NT N 1 2.436410E-03 4.371750E-06
+ NL O 1 2.347562E-03 3.466840E-06
+ NL OM 1 2.347562E-03 9.412624E-06
+ NL OA 1 2.347562E-03 3.764436E-06
+ NL OE 1 2.347562E-03 3.764436E-06
+ NL OW 1 2.525258E-03 4.979364E-06
+ NL N 1 2.436410E-03 2.319529E-06
+ NL NT 1 2.436410E-03 6.903000E-06
+ NR O 1 2.347562E-03 2.080330E-06
+ NR OM 1 2.347562E-03 3.389281E-06
+ NR OA 1 2.347562E-03 2.258907E-06
+ NR OE 1 2.347562E-03 2.258907E-06
+ NR OW 1 2.525258E-03 2.987943E-06
+ NR N 1 2.436410E-03 3.577063E-06
+ NR NT 1 2.436410E-03 4.142250E-06
+ NR NL 1 2.436410E-03 5.648188E-06
+ NZ O 1 2.347562E-03 2.427240E-06
+ NZ OM 1 2.347562E-03 6.590064E-06
+ NZ OA 1 2.347562E-03 2.635596E-06
+ NZ OE 1 2.347562E-03 2.635596E-06
+ NZ OW 1 2.525258E-03 3.486204E-06
+ NZ N 1 2.436410E-03 2.319529E-06
+ NZ NT 1 2.436410E-03 4.833000E-06
+ NZ NL 1 2.436410E-03 2.319529E-06
+ NZ NR 1 2.436410E-03 3.954468E-06
+ NE O 1 2.347562E-03 2.241920E-06
+ NE OM 1 2.347562E-03 6.086912E-06
+ NE OA 1 2.347562E-03 2.434368E-06
+ NE OE 1 2.347562E-03 2.434368E-06
+ NE OW 1 2.525258E-03 3.220032E-06
+ NE N 1 2.436410E-03 2.319529E-06
+ NE NT 1 2.436410E-03 4.464000E-06
+ NE NL 1 2.436410E-03 2.319529E-06
+ NE NR 1 2.436410E-03 3.652544E-06
+ NE NZ 1 2.436410E-03 2.319529E-06
+ C O 1 2.300953E-03 2.222000E-06
+ C OM 1 2.300953E-03 1.913364E-06
+ C OA 1 2.300953E-03 2.444200E-06
+ C OE 1 2.300953E-03 2.444200E-06
+ C OW 1 2.475121E-03 3.606306E-06
+ C N 1 2.388037E-03 3.384106E-06
+ C NT 1 2.388037E-03 3.384106E-06
+ C NL 1 2.388037E-03 3.384106E-06
+ C NR 1 2.388037E-03 3.384106E-06
+ C NZ 1 2.388037E-03 3.384106E-06
+ C NE 1 2.388037E-03 3.384106E-06
+ CH0 O 1 2.328538E-03 1.433000E-05
+ CH0 OM 1 2.328538E-03 1.233956E-05
+ CH0 OA 1 2.328538E-03 1.576300E-05
+ CH0 OE 1 2.328538E-03 1.576300E-05
+ CH0 OW 1 2.504794E-03 2.325759E-05
+ CH0 N 1 2.416666E-03 2.182459E-05
+ CH0 NT 1 2.416666E-03 2.182459E-05
+ CH0 NL 1 2.416666E-03 2.182459E-05
+ CH0 NR 1 2.416666E-03 2.182459E-05
+ CH0 NZ 1 2.416666E-03 2.182459E-05
+ CH0 NE 1 2.416666E-03 2.182459E-05
+ CH0 C 1 2.368685E-03 3.184126E-05
+ CH1 O 1 3.704924E-03 9.850000E-06
+ CH1 OM 1 3.704924E-03 8.481835E-06
+ CH1 OA 1 3.704924E-03 1.083500E-05
+ CH1 OE 1 3.704924E-03 1.083500E-05
+ CH1 OW 1 3.985364E-03 1.598655E-05
+ CH1 N 1 3.845144E-03 1.500155E-05
+ CH1 NT 1 3.845144E-03 1.500155E-05
+ CH1 NL 1 3.845144E-03 1.500155E-05
+ CH1 NR 1 3.845144E-03 1.500155E-05
+ CH1 NZ 1 3.845144E-03 1.500155E-05
+ CH1 NE 1 3.845144E-03 1.500155E-05
+ CH1 C 1 3.768802E-03 2.188670E-05
+ CH1 CH0 1 3.813984E-03 1.411505E-04
+ CH2 O 1 4.110135E-03 5.828000E-06
+ CH2 OM 1 4.110135E-03 5.018491E-06
+ CH2 OA 1 4.110135E-03 6.410800E-06
+ CH2 OE 1 4.110135E-03 6.410800E-06
+ CH2 OW 1 4.421247E-03 9.458844E-06
+ CH2 N 1 4.265691E-03 8.876044E-06
+ CH2 NT 1 4.265691E-03 8.876044E-06
+ CH2 NL 1 4.265691E-03 8.876044E-06
+ CH2 NR 1 4.265691E-03 8.876044E-06
+ CH2 NZ 1 4.265691E-03 8.876044E-06
+ CH2 NE 1 4.265691E-03 8.876044E-06
+ CH2 C 1 4.181000E-03 1.294982E-05
+ CH2 CH0 1 4.231123E-03 8.351524E-05
+ CH2 CH1 1 6.732118E-03 5.740580E-05
+ CH3 O 1 4.663258E-03 5.162000E-06
+ CH3 OM 1 4.663258E-03 4.444998E-06
+ CH3 OA 1 4.663258E-03 5.678200E-06
+ CH3 OE 1 4.663258E-03 5.678200E-06
+ CH3 OW 1 5.016238E-03 8.377926E-06
+ CH3 N 1 4.839748E-03 7.861726E-06
+ CH3 NT 1 4.839748E-03 7.861726E-06
+ CH3 NL 1 4.839748E-03 7.861726E-06
+ CH3 NR 1 4.839748E-03 7.861726E-06
+ CH3 NZ 1 4.839748E-03 7.861726E-06
+ CH3 NE 1 4.839748E-03 7.861726E-06
+ CH3 C 1 4.743659E-03 1.146996E-05
+ CH3 CH0 1 4.800528E-03 7.397146E-05
+ CH3 CH1 1 7.638095E-03 5.084570E-05
+ CH3 CH2 1 8.473481E-03 3.008414E-05
+ CH4 O 1 5.459888E-03 5.862000E-06
+ CH4 OM 1 5.459888E-03 5.047768E-06
+ CH4 OA 1 5.459888E-03 6.448200E-06
+ CH4 OE 1 5.459888E-03 6.448200E-06
+ CH4 OW 1 5.873168E-03 9.514026E-06
+ CH4 N 1 5.666528E-03 8.927826E-06
+ CH4 NT 1 5.666528E-03 8.927826E-06
+ CH4 NL 1 5.666528E-03 8.927826E-06
+ CH4 NR 1 5.666528E-03 8.927826E-06
+ CH4 NZ 1 5.666528E-03 8.927826E-06
+ CH4 NE 1 5.666528E-03 8.927826E-06
+ CH4 C 1 5.554024E-03 1.302536E-05
+ CH4 CH0 1 5.620608E-03 8.400246E-05
+ CH4 CH1 1 8.942920E-03 5.774070E-05
+ CH4 CH2 1 9.921016E-03 3.416374E-05
+ CH4 CH3 1 1.125614E-02 3.025964E-05
+ CH2r O 1 4.073038E-03 5.297000E-06
+ CH2r OM 1 4.073038E-03 4.561247E-06
+ CH2r OA 1 4.073038E-03 5.826700E-06
+ CH2r OE 1 4.073038E-03 5.826700E-06
+ CH2r OW 1 4.381342E-03 8.597031E-06
+ CH2r N 1 4.227190E-03 8.067331E-06
+ CH2r NT 1 4.227190E-03 8.067331E-06
+ CH2r NL 1 4.227190E-03 8.067331E-06
+ CH2r NR 1 4.227190E-03 8.067331E-06
+ CH2r NZ 1 4.227190E-03 8.067331E-06
+ CH2r NE 1 4.227190E-03 8.067331E-06
+ CH2r C 1 4.143263E-03 1.176993E-05
+ CH2r CH0 1 4.192934E-03 7.590601E-05
+ CH2r CH1 1 6.671356E-03 5.217545E-05
+ CH2r CH2 1 7.401009E-03 3.087092E-05
+ CH2r CH3 1 8.397002E-03 2.734311E-05
+ CH2r CH4 1 9.831472E-03 3.105101E-05
+ CR1 O 1 3.531330E-03 3.888000E-06
+ CR1 OM 1 3.531330E-03 3.347957E-06
+ CR1 OA 1 3.531330E-03 4.276800E-06
+ CR1 OE 1 3.531330E-03 4.276800E-06
+ CR1 OW 1 3.798630E-03 6.310224E-06
+ CR1 N 1 3.664980E-03 5.921424E-06
+ CR1 NT 1 3.664980E-03 5.921424E-06
+ CR1 NL 1 3.664980E-03 5.921424E-06
+ CR1 NR 1 3.664980E-03 5.921424E-06
+ CR1 NZ 1 3.664980E-03 5.921424E-06
+ CR1 NE 1 3.664980E-03 5.921424E-06
+ CR1 C 1 3.592215E-03 8.639136E-06
+ CR1 CH0 1 3.635280E-03 5.571504E-05
+ CR1 CH1 1 5.784075E-03 3.829680E-05
+ CR1 CH2 1 6.416685E-03 2.265926E-05
+ CR1 CH3 1 7.280212E-03 2.006986E-05
+ CR1 CH4 1 8.523900E-03 2.279146E-05
+ CR1 CH2r 1 6.358770E-03 2.059474E-05
+ HC O 1 4.375520E-04 1.230000E-07
+ HC OM 1 4.375520E-04 1.059153E-07
+ HC OA 1 4.375520E-04 1.353000E-07
+ HC OE 1 4.375520E-04 1.353000E-07
+ HC OW 1 4.706720E-04 1.996290E-07
+ HC N 1 4.541120E-04 1.873290E-07
+ HC NT 1 4.541120E-04 1.873290E-07
+ HC NL 1 4.541120E-04 1.873290E-07
+ HC NR 1 4.541120E-04 1.873290E-07
+ HC NZ 1 4.541120E-04 1.873290E-07
+ HC NE 1 4.541120E-04 1.873290E-07
+ HC C 1 4.450960E-04 2.733060E-07
+ HC CH0 1 4.504320E-04 1.762590E-06
+ HC CH1 1 7.166800E-04 1.211550E-06
+ HC CH2 1 7.950640E-04 7.168440E-07
+ HC CH3 1 9.020600E-04 6.349260E-07
+ HC CH4 1 1.056160E-03 7.210260E-07
+ HC CH2r 1 7.878880E-04 6.515310E-07
+ HC CR1 1 6.831000E-04 4.782240E-07
+ H O 1 0.000000E+00 0.000000E+00
+ H OM 1 0.000000E+00 0.000000E+00
+ H OA 1 0.000000E+00 0.000000E+00
+ H OE 1 0.000000E+00 0.000000E+00
+ H OW 1 0.000000E+00 0.000000E+00
+ H N 1 0.000000E+00 0.000000E+00
+ H NT 1 0.000000E+00 0.000000E+00
+ H NL 1 0.000000E+00 0.000000E+00
+ H NR 1 0.000000E+00 0.000000E+00
+ H NZ 1 0.000000E+00 0.000000E+00
+ H NE 1 0.000000E+00 0.000000E+00
+ H C 1 0.000000E+00 0.000000E+00
+ H CH0 1 0.000000E+00 0.000000E+00
+ H CH1 1 0.000000E+00 0.000000E+00
+ H CH2 1 0.000000E+00 0.000000E+00
+ H CH3 1 0.000000E+00 0.000000E+00
+ H CH4 1 0.000000E+00 0.000000E+00
+ H CH2r 1 0.000000E+00 0.000000E+00
+ H CR1 1 0.000000E+00 0.000000E+00
+ H HC 1 0.000000E+00 0.000000E+00
+ DUM O 1 0.000000E+00 0.000000E+00
+ DUM OM 1 0.000000E+00 0.000000E+00
+ DUM OA 1 0.000000E+00 0.000000E+00
+ DUM OE 1 0.000000E+00 0.000000E+00
+ DUM OW 1 0.000000E+00 0.000000E+00
+ DUM N 1 0.000000E+00 0.000000E+00
+ DUM NT 1 0.000000E+00 0.000000E+00
+ DUM NL 1 0.000000E+00 0.000000E+00
+ DUM NR 1 0.000000E+00 0.000000E+00
+ DUM NZ 1 0.000000E+00 0.000000E+00
+ DUM NE 1 0.000000E+00 0.000000E+00
+ DUM C 1 0.000000E+00 0.000000E+00
+ DUM CH0 1 0.000000E+00 0.000000E+00
+ DUM CH1 1 0.000000E+00 0.000000E+00
+ DUM CH2 1 0.000000E+00 0.000000E+00
+ DUM CH3 1 0.000000E+00 0.000000E+00
+ DUM CH4 1 0.000000E+00 0.000000E+00
+ DUM CH2r 1 0.000000E+00 0.000000E+00
+ DUM CR1 1 0.000000E+00 0.000000E+00
+ DUM HC 1 0.000000E+00 0.000000E+00
+ DUM H 1 0.000000E+00 0.000000E+00
+ S O 1 4.752195E-03 3.616000E-06
+ S OM 1 4.752195E-03 3.113738E-06
+ S OA 1 4.752195E-03 3.977600E-06
+ S OE 1 4.752195E-03 3.977600E-06
+ S OW 1 5.111907E-03 5.868768E-06
+ S N 1 4.932051E-03 5.507168E-06
+ S NT 1 4.932051E-03 5.507168E-06
+ S NL 1 4.932051E-03 5.507168E-06
+ S NR 1 4.932051E-03 5.507168E-06
+ S NZ 1 4.932051E-03 5.507168E-06
+ S NE 1 4.932051E-03 5.507168E-06
+ S C 1 4.834130E-03 8.034752E-06
+ S CH0 1 4.892083E-03 5.181728E-05
+ S CH1 1 7.783768E-03 3.561760E-05
+ S CH2 1 8.635086E-03 2.107405E-05
+ S CH3 1 9.797156E-03 1.866579E-05
+ S CH4 1 1.147082E-02 2.119699E-05
+ S CH2r 1 8.557149E-03 1.915395E-05
+ S CR1 1 7.419060E-03 1.405901E-05
+ S HC 1 9.192640E-04 4.447680E-07
+ S H 1 0.000000E+00 0.000000E+00
+ S DUM 1 0.000000E+00 0.000000E+00
+ CU1+ O 1 9.726020E-04 2.542500E-07
+ CU1+ OM 1 9.726020E-04 6.903000E-07
+ CU1+ OA 1 9.726020E-04 2.760750E-07
+ CU1+ OE 1 9.726020E-04 2.760750E-07
+ CU1+ OW 1 1.046222E-03 3.651750E-07
+ CU1+ N 1 1.009412E-03 1.090316E-07
+ CU1+ NT 1 1.009412E-03 1.090316E-07
+ CU1+ NL 1 1.009412E-03 1.090316E-07
+ CU1+ NR 1 1.009412E-03 4.142250E-07
+ CU1+ NZ 1 1.009412E-03 1.090316E-07
+ CU1+ NE 1 1.009412E-03 1.090316E-07
+ CU1+ C 1 9.893710E-04 1.590730E-07
+ CU1+ CH0 1 1.001232E-03 1.025885E-06
+ CU1+ CH1 1 1.593055E-03 7.051615E-07
+ CU1+ CH2 1 1.767289E-03 4.172265E-07
+ CU1+ CH3 1 2.005122E-03 3.695476E-07
+ CU1+ CH4 1 2.347660E-03 4.196606E-07
+ CU1+ CH2r 1 1.751338E-03 3.792122E-07
+ CU1+ CR1 1 1.518412E-03 2.783419E-07
+ CU1+ HC 1 1.881400E-04 8.805570E-09
+ CU1+ H 1 0.000000E+00 0.000000E+00
+ CU1+ DUM 1 0.000000E+00 0.000000E+00
+ CU1+ S 1 2.043364E-03 2.588694E-07
+ CU2+ O 1 9.726020E-04 4.622830E-07
+ CU2+ OM 1 9.726020E-04 1.255119E-06
+ CU2+ OA 1 9.726020E-04 5.019657E-07
+ CU2+ OE 1 9.726020E-04 5.019657E-07
+ CU2+ OW 1 1.046222E-03 6.639693E-07
+ CU2+ N 1 1.009412E-03 1.090316E-07
+ CU2+ NT 1 1.009412E-03 1.090316E-07
+ CU2+ NL 1 1.009412E-03 1.090316E-07
+ CU2+ NR 1 1.009412E-03 7.531531E-07
+ CU2+ NZ 1 1.009412E-03 1.090316E-07
+ CU2+ NE 1 1.009412E-03 1.090316E-07
+ CU2+ C 1 9.893710E-04 1.590730E-07
+ CU2+ CH0 1 1.001232E-03 1.025885E-06
+ CU2+ CH1 1 1.593055E-03 7.051615E-07
+ CU2+ CH2 1 1.767289E-03 4.172265E-07
+ CU2+ CH3 1 2.005122E-03 3.695476E-07
+ CU2+ CH4 1 2.347660E-03 4.196606E-07
+ CU2+ CH2r 1 1.751338E-03 3.792122E-07
+ CU2+ CR1 1 1.518412E-03 2.783419E-07
+ CU2+ HC 1 1.881400E-04 8.805570E-09
+ CU2+ H 1 0.000000E+00 0.000000E+00
+ CU2+ DUM 1 0.000000E+00 0.000000E+00
+ CU2+ S 1 2.043364E-03 2.588694E-07
+ CU2+ CU1+ 1 4.182025E-04 5.125128E-09
+ FE O 1 0.000000E+00 0.000000E+00
+ FE OM 1 0.000000E+00 0.000000E+00
+ FE OA 1 0.000000E+00 0.000000E+00
+ FE OE 1 0.000000E+00 0.000000E+00
+ FE OW 1 0.000000E+00 0.000000E+00
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+ NUrea HChl 1 3.555244E-04 1.303414E-07
+ NUrea SDmso 1 5.950691E-03 9.216170E-06
+ NUrea CDmso 1 5.677389E-03 1.026051E-05
+ NUrea ODmso 1 2.759194E-03 2.236162E-06
+ NUrea CCl4 1 2.969961E-03 5.479691E-06
+ NUrea CLCl4 1 5.049200E-03 7.102450E-06
+ NUrea FTFE 1 1.987231E-03 1.987700E-06
+ NUrea CTFE 1 2.801347E-03 3.651405E-06
+ NUrea CHTFE 1 4.880644E-03 1.009155E-05
+ NUrea OTFE 1 2.753867E-03 2.438908E-06
+ NUrea CUrea 1 4.047767E-03 7.327457E-06
+ NUrea OUrea 1 2.815244E-03 2.506291E-06
+ CH3p O 1 4.663258E-03 5.162000E-06
+ CH3p OM 1 4.663258E-03 1.583702E-05
+ CH3p OA 1 4.663258E-03 5.678200E-06
+ CH3p OE 1 4.663258E-03 5.678200E-06
+ CH3p OW 1 5.016238E-03 8.377926E-06
+ CH3p N 1 4.839748E-03 7.861726E-06
+ CH3p NT 1 4.839748E-03 7.861726E-06
+ CH3p NL 1 4.839748E-03 7.861726E-06
+ CH3p NR 1 4.839748E-03 7.861726E-06
+ CH3p NZ 1 4.839748E-03 7.861726E-06
+ CH3p NE 1 4.839748E-03 7.861726E-06
+ CH3p C 1 4.743659E-03 1.146996E-05
+ CH3p CH0 1 4.800528E-03 7.397146E-05
+ CH3p CH1 1 7.638095E-03 5.084570E-05
+ CH3p CH2 1 8.473481E-03 3.008414E-05
+ CH3p CH3 1 9.613802E-03 2.664624E-05
+ CH3p CH4 1 1.125614E-02 3.025964E-05
+ CH3p CH2r 1 8.397002E-03 2.734311E-05
+ CH3p CR1 1 7.280212E-03 2.006986E-05
+ CH3p HC 1 9.020600E-04 6.349260E-07
+ CH3p H 1 0.000000E+00 0.000000E+00
+ CH3p DUM 1 0.000000E+00 0.000000E+00
+ CH3p S 1 9.797156E-03 1.866579E-05
+ CH3p CU1+ 1 2.005122E-03 3.695476E-07
+ CH3p CU2+ 1 2.005122E-03 3.695476E-07
+ CH3p FE 1 0.000000E+00 0.000000E+00
+ CH3p ZN2+ 1 2.005122E-03 5.015399E-07
+ CH3p MG2+ 1 7.922440E-04 3.013576E-07
+ CH3p CA2+ 1 3.108185E-03 3.642823E-06
+ CH3p P 1 1.190327E-02 2.431818E-05
+ CH3p AR 1 7.760657E-03 1.619836E-05
+ CH3p F 1 3.365076E-03 4.502296E-06
+ CH3p CL 1 9.179441E-03 2.018858E-05
+ CH3p BR 1 1.630571E-02 4.177090E-05
+ CH3p CMet 1 9.237291E-03 2.271280E-05
+ CH3p OMet 1 4.663258E-03 7.872050E-06
+ CH3p NA+ 1 8.706056E-04 1.393740E-06
+ CH3p CL- 1 1.109730E-02 4.013971E-05
+ CH3p CChl 1 5.029181E-03 1.040659E-05
+ CH3p CLChl 1 8.936375E-03 1.915154E-05
+ CH3p HChl 1 6.020270E-04 3.384930E-07
+ CH3p SDmso 1 1.007660E-02 2.393413E-05
+ CH3p CDmso 1 9.613802E-03 2.664624E-05
+ CH3p ODmso 1 4.672279E-03 4.474731E-06
+ CH3p CCl4 1 5.029181E-03 1.423060E-05
+ CH3p CLCl4 1 8.550058E-03 1.844486E-05
+ CH3p FTFE 1 3.365076E-03 5.162000E-06
+ CH3p CTFE 1 4.743659E-03 9.482594E-06
+ CH3p CHTFE 1 8.264634E-03 2.620747E-05
+ CH3p OTFE 1 4.663258E-03 6.333774E-06
+ CH3p CUrea 1 6.854283E-03 1.902920E-05
+ CH3p OUrea 1 4.767191E-03 6.508766E-06
+ CH3p NUrea 1 5.677389E-03 1.026051E-05
+ SI O 1 5.773784E-03 5.323430E-06
+ SI OM 1 5.773784E-03 1.445335E-05
+ SI OA 1 5.773784E-03 5.780397E-06
+ SI OE 1 5.773784E-03 5.780397E-06
+ SI OW 1 6.210824E-03 7.645953E-06
+ SI N 1 5.992304E-03 7.174853E-06
+ SI NT 1 5.992304E-03 7.174853E-06
+ SI NL 1 5.992304E-03 7.174853E-06
+ SI NR 1 5.992304E-03 8.672951E-06
+ SI NZ 1 5.992304E-03 7.174853E-06
+ SI NE 1 5.992304E-03 7.174853E-06
+ SI C 1 5.873332E-03 1.046784E-05
+ SI CH0 1 5.943744E-03 6.750863E-05
+ SI CH1 1 9.457060E-03 4.640335E-05
+ SI CH2 1 1.049139E-02 2.745571E-05
+ SI CH3 1 1.190327E-02 2.431818E-05
+ SI CH4 1 1.393672E-02 2.761588E-05
+ SI CH2r 1 1.039670E-02 2.495417E-05
+ SI CR1 1 9.013950E-03 1.831637E-05
+ SI HC 1 1.116880E-03 5.794530E-07
+ SI H 1 0.000000E+00 0.000000E+00
+ SI DUM 1 0.000000E+00 0.000000E+00
+ SI S 1 1.213029E-02 1.703498E-05
+ SI CU1+ 1 2.482630E-03 3.372605E-07
+ SI CU2+ 1 2.482630E-03 3.372605E-07
+ SI FE 1 0.000000E+00 0.000000E+00
+ SI ZN2+ 1 2.482630E-03 4.577208E-07
+ SI MG2+ 1 9.809120E-04 2.750282E-07
+ SI CA2+ 1 3.848380E-03 3.324553E-06
+ SI P 1 1.473796E-02 2.2193521E-05
+ SI AR 1 9.608810E-03 1.478312E-05
+ SI F 1 4.166448E-03 5.780397E-06
+ SI CL 1 1.136547E-02 1.842472E-05
+ SI BR 1 2.018882E-02 3.812141E-05
+ SI CMet 1 1.143709E-02 2.072840E-05
+ SI OMet 1 5.773784E-03 7.184275E-06
+ SI NA+ 1 1.077935e-03 1.271970e-06
+ SI CL- 1 1.374005e-02 3.663274e-05
+ SI CChl 1 6.226849E-03 9.497376E-06
+ SI CLChl 1 1.106452E-02 1.747828E-05
+ SI HChl 1 7.453960E-04 3.089191E-07
+ SI SDmso 1 1.247628E-02 2.184302E-05
+ SI CDmso 1 1.190327E-02 2.431818E-05
+ SI ODmso 1 5.784953E-03 5.299875E-06
+ SI CCl4 1 6.226849E-03 1.298729E-05
+ SI CLCl4 1 1.058620E-02 1.683335E-05
+ SI FTFE 1 4.166448E-03 4.711000E-06
+ SI CTFE 1 5.873332E-03 8.654107E-06
+ SI CHTFE 1 1.023281E-02 2.391775E-05
+ SI OTFE 1 5.773784E-03 5.780397E-06
+ SI CUrea 1 8.486588E-03 1.736663E-05
+ SI OUrea 1 5.902468E-03 5.940100E-06
+ SI NUrea 1 7.029424E-03 9.364055E-06
+ SI CH3p 1 1.190327E-02 2.431818E-05
+
+[ pairtypes ]
+; i j func c6 c12
+ O O 1 2.261954E-03 7.414932E-07
+ OM O 1 2.261954E-03 7.414932E-07
+ OM OM 1 2.261954E-03 7.414932E-07
+ OA O 1 2.261954E-03 9.687375E-07
+ OA OM 1 2.261954E-03 9.687375E-07
+ OA OA 1 2.261954E-03 1.265625E-06
+ OE O 1 2.261954E-03 9.687375E-07
+ OE OM 1 2.261954E-03 9.687375E-07
+ OE OA 1 2.261954E-03 1.265625E-06
+ OE OE 1 2.261954E-03 1.265625E-06
+ OW O 1 2.433170E-03 1.397565E-06
+ OW OM 1 2.433170E-03 1.397565E-06
+ OW OA 1 2.433170E-03 1.825875E-06
+ OW OE 1 2.433170E-03 1.825875E-06
+ OW OW 1 2.617346E-03 2.634129E-06
+ N O 1 2.347562E-03 1.120291E-06
+ N OM 1 2.347562E-03 1.120291E-06
+ N OA 1 2.347562E-03 1.463625E-06
+ N OE 1 2.347562E-03 1.463625E-06
+ N OW 1 2.525258E-03 2.111523E-06
+ N N 1 2.436410E-03 1.692601E-06
+ NT O 1 2.347562E-03 1.120291E-06
+ NT OM 1 2.347562E-03 1.120291E-06
+ NT OA 1 2.347562E-03 1.463625E-06
+ NT OE 1 2.347562E-03 1.463625E-06
+ NT OW 1 2.525258E-03 2.111523E-06
+ NT N 1 2.436410E-03 1.692601E-06
+ NT NT 1 2.436410E-03 1.692601E-06
+ NL O 1 2.347562E-03 1.120291E-06
+ NL OM 1 2.347562E-03 1.120291E-06
+ NL OA 1 2.347562E-03 1.463625E-06
+ NL OE 1 2.347562E-03 1.463625E-06
+ NL OW 1 2.525258E-03 2.111523E-06
+ NL N 1 2.436410E-03 1.692601E-06
+ NL NT 1 2.436410E-03 1.692601E-06
+ NL NL 1 2.436410E-03 1.692601E-06
+ NR O 1 2.347562E-03 1.120291E-06
+ NR OM 1 2.347562E-03 1.120291E-06
+ NR OA 1 2.347562E-03 1.463625E-06
+ NR OE 1 2.347562E-03 1.463625E-06
+ NR OW 1 2.525258E-03 2.111523E-06
+ NR N 1 2.436410E-03 1.692601E-06
+ NR NT 1 2.436410E-03 1.692601E-06
+ NR NL 1 2.436410E-03 1.692601E-06
+ NR NR 1 2.436410E-03 1.692601E-06
+ NZ O 1 2.347562E-03 1.120291E-06
+ NZ OM 1 2.347562E-03 1.120291E-06
+ NZ OA 1 2.347562E-03 1.463625E-06
+ NZ OE 1 2.347562E-03 1.463625E-06
+ NZ OW 1 2.525258E-03 2.111523E-06
+ NZ N 1 2.436410E-03 1.692601E-06
+ NZ NT 1 2.436410E-03 1.692601E-06
+ NZ NL 1 2.436410E-03 1.692601E-06
+ NZ NR 1 2.436410E-03 1.692601E-06
+ NZ NZ 1 2.436410E-03 1.692601E-06
+ NE O 1 2.347562E-03 1.120291E-06
+ NE OM 1 2.347562E-03 1.120291E-06
+ NE OA 1 2.347562E-03 1.463625E-06
+ NE OE 1 2.347562E-03 1.463625E-06
+ NE OW 1 2.525258E-03 2.111523E-06
+ NE N 1 2.436410E-03 1.692601E-06
+ NE NT 1 2.436410E-03 1.692601E-06
+ NE NL 1 2.436410E-03 1.692601E-06
+ NE NR 1 2.436410E-03 1.692601E-06
+ NE NZ 1 2.436410E-03 1.692601E-06
+ NE NE 1 2.436410E-03 1.692601E-06
+ C O 1 2.300953E-03 1.581841E-06
+ C OM 1 2.300953E-03 1.581841E-06
+ C OA 1 2.300953E-03 2.066625E-06
+ C OE 1 2.300953E-03 2.066625E-06
+ C OW 1 2.475121E-03 2.981451E-06
+ C N 1 2.388037E-03 2.389937E-06
+ C NT 1 2.388037E-03 2.389937E-06
+ C NL 1 2.388037E-03 2.389937E-06
+ C NR 1 2.388037E-03 2.389937E-06
+ C NZ 1 2.388037E-03 2.389937E-06
+ C NE 1 2.388037E-03 2.389937E-06
+ C C 1 2.340624E-03 3.374569E-06
+ CH0 O 1 2.300953E-03 1.581841E-06
+ CH0 OM 1 2.300953E-03 1.581841E-06
+ CH0 OA 1 2.300953E-03 2.066625E-06
+ CH0 OE 1 2.300953E-03 2.066625E-06
+ CH0 OW 1 2.475121E-03 2.981451E-06
+ CH0 N 1 2.388037E-03 2.389937E-06
+ CH0 NT 1 2.388037E-03 2.389937E-06
+ CH0 NL 1 2.388037E-03 2.389937E-06
+ CH0 NR 1 2.388037E-03 2.389937E-06
+ CH0 NZ 1 2.388037E-03 2.389937E-06
+ CH0 NE 1 2.388037E-03 2.389937E-06
+ CH0 C 1 2.340624E-03 3.374569E-06
+ CH0 CH0 1 2.340624E-03 3.374569E-06
+ CH1 O 1 2.566338E-03 1.664506E-06
+ CH1 OM 1 2.566338E-03 1.664506E-06
+ CH1 OA 1 2.566338E-03 2.174625E-06
+ CH1 OE 1 2.566338E-03 2.174625E-06
+ CH1 OW 1 2.760594E-03 3.137259E-06
+ CH1 N 1 2.663466E-03 2.514833E-06
+ CH1 NT 1 2.663466E-03 2.514833E-06
+ CH1 NL 1 2.663466E-03 2.514833E-06
+ CH1 NR 1 2.663466E-03 2.514833E-06
+ CH1 NZ 1 2.663466E-03 2.514833E-06
+ CH1 NE 1 2.663466E-03 2.514833E-06
+ CH1 C 1 2.610585E-03 3.550921E-06
+ CH1 CH0 1 2.610585E-03 3.550921E-06
+ CH1 CH1 1 2.911682E-03 3.736489E-06
+ CH2 O 1 3.268799E-03 1.875128E-06
+ CH2 OM 1 3.268799E-03 1.875128E-06
+ CH2 OA 1 3.268799E-03 2.449796E-06
+ CH2 OE 1 3.268799E-03 2.449796E-06
+ CH2 OW 1 3.516227E-03 3.534239E-06
+ CH2 N 1 3.392513E-03 2.833053E-06
+ CH2 NT 1 3.392513E-03 2.833053E-06
+ CH2 NL 1 3.392513E-03 2.833053E-06
+ CH2 NR 1 3.392513E-03 2.833053E-06
+ CH2 NZ 1 3.392513E-03 2.833053E-06
+ CH2 NE 1 3.392513E-03 2.833053E-06
+ CH2 C 1 3.325157E-03 4.000245E-06
+ CH2 CH0 1 3.325157E-03 4.000245E-06
+ CH2 CH1 1 3.708671E-03 4.209294E-06
+ CH2 CH2 1 4.723813E-03 4.741926E-06
+ CH3 O 1 3.937017E-03 2.114674E-06
+ CH3 OM 1 3.937017E-03 2.114674E-06
+ CH3 OA 1 3.937017E-03 2.762755E-06
+ CH3 OE 1 3.937017E-03 2.762755E-06
+ CH3 OW 1 4.235025E-03 3.985734E-06
+ CH3 N 1 4.086021E-03 3.194972E-06
+ CH3 NT 1 4.086021E-03 3.194972E-06
+ CH3 NL 1 4.086021E-03 3.194972E-06
+ CH3 NR 1 4.086021E-03 3.194972E-06
+ CH3 NZ 1 4.086021E-03 3.194972E-06
+ CH3 NE 1 4.086021E-03 3.194972E-06
+ CH3 C 1 4.004896E-03 4.511272E-06
+ CH3 CH0 1 4.004896E-03 4.511272E-06
+ CH3 CH1 1 4.466809E-03 4.747027E-06
+ CH3 CH2 1 5.689469E-03 5.347702E-06
+ CH3 CH3 1 6.852528E-03 6.030865E-06
+ CH4 O 1 5.459888E-03 5.047768E-06
+ CH4 OM 1 5.459888E-03 5.047768E-06
+ CH4 OA 1 5.459888E-03 6.594750E-06
+ CH4 OE 1 5.459888E-03 6.594750E-06
+ CH4 OW 1 5.873168E-03 9.514026E-06
+ CH4 N 1 5.666528E-03 7.626462E-06
+ CH4 NT 1 5.666528E-03 7.626462E-06
+ CH4 NL 1 5.666528E-03 7.626462E-06
+ CH4 NR 1 5.666528E-03 7.626462E-06
+ CH4 NZ 1 5.666528E-03 7.626462E-06
+ CH4 NE 1 5.666528E-03 7.626462E-06
+ CH4 C 1 5.554024E-03 1.076849E-05
+ CH4 CH0 1 5.554024E-03 1.076849E-05
+ CH4 CH1 1 6.194608E-03 1.133125E-05
+ CH4 CH2 1 7.890204E-03 1.276507E-05
+ CH4 CH3 1 9.503144E-03 1.439579E-05
+ CH4 CH4 1 1.317904E-02 3.436304E-05
+ CH2r O 1 3.268799E-03 1.875128E-06
+ CH2r OM 1 3.268799E-03 1.875128E-06
+ CH2r OA 1 3.268799E-03 2.449796E-06
+ CH2r OE 1 3.268799E-03 2.449796E-06
+ CH2r OW 1 3.516227E-03 3.534239E-06
+ CH2r N 1 3.392513E-03 2.833053E-06
+ CH2r NT 1 3.392513E-03 2.833053E-06
+ CH2r NL 1 3.392513E-03 2.833053E-06
+ CH2r NR 1 3.392513E-03 2.833053E-06
+ CH2r NZ 1 3.392513E-03 2.833053E-06
+ CH2r NE 1 3.392513E-03 2.833053E-06
+ CH2r C 1 3.325157E-03 4.000245E-06
+ CH2r CH0 1 3.325157E-03 4.000245E-06
+ CH2r CH1 1 3.708671E-03 4.209294E-06
+ CH2r CH2 1 4.723813E-03 4.741926E-06
+ CH2r CH3 1 5.689469E-03 5.347702E-06
+ CH2r CH4 1 7.890204E-03 1.276507E-05
+ CH2r CH2r 1 4.723813E-03 4.741926E-06
+ CR1 O 1 3.536086E-03 2.485135E-06
+ CR1 OM 1 3.536086E-03 2.485135E-06
+ CR1 OA 1 3.536086E-03 3.246750E-06
+ CR1 OE 1 3.536086E-03 3.246750E-06
+ CR1 OW 1 3.803746E-03 4.683978E-06
+ CR1 N 1 3.669916E-03 3.754686E-06
+ CR1 NT 1 3.669916E-03 3.754686E-06
+ CR1 NL 1 3.669916E-03 3.754686E-06
+ CR1 NR 1 3.669916E-03 3.754686E-06
+ CR1 NZ 1 3.669916E-03 3.754686E-06
+ CR1 NE 1 3.669916E-03 3.754686E-06
+ CR1 C 1 3.597053E-03 5.301582E-06
+ CR1 CH0 1 3.597053E-03 5.301582E-06
+ CR1 CH1 1 4.011926E-03 5.578638E-06
+ CR1 CH2 1 5.110076E-03 6.284543E-06
+ CR1 CH3 1 6.154693E-03 7.087387E-06
+ CR1 CH4 1 8.535380E-03 1.691773E-05
+ CR1 CH2r 1 5.110076E-03 6.284543E-06
+ CR1 CR1 1 5.527922E-03 8.328996E-06
+ HC O 1 4.375520E-04 1.059153E-07
+ HC OM 1 4.375520E-04 1.059153E-07
+ HC OA 1 4.375520E-04 1.383750E-07
+ HC OE 1 4.375520E-04 1.383750E-07
+ HC OW 1 4.706720E-04 1.996290E-07
+ HC N 1 4.541120E-04 1.600230E-07
+ HC NT 1 4.541120E-04 1.600230E-07
+ HC NL 1 4.541120E-04 1.600230E-07
+ HC NR 1 4.541120E-04 1.600230E-07
+ HC NZ 1 4.541120E-04 1.600230E-07
+ HC NE 1 4.541120E-04 1.600230E-07
+ HC C 1 4.450960E-04 2.259510E-07
+ HC CH0 1 4.450960E-04 2.259510E-07
+ HC CH1 1 4.964320E-04 2.377590E-07
+ HC CH2 1 6.323160E-04 2.678444E-07
+ HC CH3 1 7.615760E-04 3.020612E-07
+ HC CH4 1 1.056160E-03 7.210260E-07
+ HC CH2r 1 6.323160E-04 2.678444E-07
+ HC CR1 1 6.840200E-04 3.549780E-07
+ HC HC 1 8.464000E-05 1.512900E-08
+ H O 1 0.000000E+00 0.000000E+00
+ H OM 1 0.000000E+00 0.000000E+00
+ H OA 1 0.000000E+00 0.000000E+00
+ H OE 1 0.000000E+00 0.000000E+00
+ H OW 1 0.000000E+00 0.000000E+00
+ H N 1 0.000000E+00 0.000000E+00
+ H NT 1 0.000000E+00 0.000000E+00
+ H NL 1 0.000000E+00 0.000000E+00
+ H NR 1 0.000000E+00 0.000000E+00
+ H NZ 1 0.000000E+00 0.000000E+00
+ H NE 1 0.000000E+00 0.000000E+00
+ H C 1 0.000000E+00 0.000000E+00
+ H CH0 1 0.000000E+00 0.000000E+00
+ H CH1 1 0.000000E+00 0.000000E+00
+ H CH2 1 0.000000E+00 0.000000E+00
+ H CH3 1 0.000000E+00 0.000000E+00
+ H CH4 1 0.000000E+00 0.000000E+00
+ H CH2r 1 0.000000E+00 0.000000E+00
+ H CR1 1 0.000000E+00 0.000000E+00
+ H HC 1 0.000000E+00 0.000000E+00
+ H H 1 0.000000E+00 0.000000E+00
+ DUM O 1 0.000000E+00 0.000000E+00
+ DUM OM 1 0.000000E+00 0.000000E+00
+ DUM OA 1 0.000000E+00 0.000000E+00
+ DUM OE 1 0.000000E+00 0.000000E+00
+ DUM OW 1 0.000000E+00 0.000000E+00
+ DUM N 1 0.000000E+00 0.000000E+00
+ DUM NT 1 0.000000E+00 0.000000E+00
+ DUM NL 1 0.000000E+00 0.000000E+00
+ DUM NR 1 0.000000E+00 0.000000E+00
+ DUM NZ 1 0.000000E+00 0.000000E+00
+ DUM NE 1 0.000000E+00 0.000000E+00
+ DUM C 1 0.000000E+00 0.000000E+00
+ DUM CH0 1 0.000000E+00 0.000000E+00
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