******************************************************************
*************  stfc/ccp5  program  library  package  ** D ********
*************  daresbury laboratory general purpose  *** L *******
**         **  classical molecular dynamics program  **** \ ******
** DL_POLY **  authors:   i.t.todorov   &   w.smith  ***** P *****
**         **  version:  4.10alph /    october 2018  ****** O ****
*************  execution on           4 process(es)  ******* L ***
*************  contributors' list:                   ******** Y **
*************  ------------------------------------  *************
*************  i.j.bush, h.a.boateng, r.davidchak,   *************
*************  m.a.seaton, a.v.brukhno, a.m.elena,   *************
*************  s.l.daraszewicz,g.khara,s.t.murphy    *************
*************  j.madge,a.b.g.chalk,i.scivetti,       *************
*************  j.wilkins                             *************
******************************************************************

******************************************************************
**** birthday: Jul 26 2020 @ 20:17:21                         ****
****  machine: circassia.lan                                  ****
****  builder: dr faustroll                                   ****
**** compiler: GCC version 10.1.1 20200715 [revision 932e9140 ****
**** compiler: d3268cf2033c1c3e93219541c53fcd29] ****
****      MPI: v3.1                                           ****
**** MPI libs: Open MPI v4.0.4.0.56470b4aba18, package: Open  ****
**** MPI libs: MPI Distribution for SUSE, ident: 4.0.4.0.5647 ****
**** MPI libs: 0b4aba18, repo rev: 4.0.4.0.56470b4aba18, Open ****
**** MPI libs: MPI 4.0.4 Distribution for SUSE                ****
**** executed: 2020-07-27  @  00:02:09.885  (GMT+01:00)       ****
******************************************************************


I/O read method: parallel by using MPI-I/O (assumed)
I/O write method: parallel by using MPI-I/O (assumed)
*** warning - DD cutoff check: neigh%cutoff = Max(neigh%cutoff,vdws%cutoff,met%rcut,kim_data%cutoff,bond%rcut,2.0_wp*rcter+1.0e-6_wp !!! ***

 warning issued     40

 *** warning - tentative cutoff reset to   8.000 Angstroms !!! ***


node/domain decomposition (x,y,z):      2      2      1
Final link-cell decomposition (x,y,z):      6     5    11

*** pre-scanning stage (set_bounds) DONE ***
time elapsed since job start:        1.349 sec

********************************************************************************
*** title:                                                                   ***
*** 8xGRAMICIDIN A WITH WATER SOLVATING (99120 ATOMS)                        ***
********************************************************************************

simulation control parameters
simulation temperature (K)    3.0000E+02
Ensemble : NPT isotropic Nose-Hoover (Melchionna)
thermostat relaxation time (ps)   5.0000E-01
barostat relaxation time (ps)   1.0000E+00
selected number of timesteps         20
equilibration period (steps)         10
equilibration included in overall averages
temperature scaling on (during equilibration)
temperature scaling interval          3
force capping on (during equilibration)
force capping limit (kT/Angs)  1.0000E+03
real space cutoff (Angs)   8.0000E+00
vdw cutoff (Angs)   8.0000E+00
Electrostatics : Smooth Particle Mesh Ewald
Ewald sum precision   1.0000E-06
Ewald convergence parameter (A^-1)   4.0514E-01
Ewald kmax1 kmax2 kmax3   (x2)    90   76   76
DaFT adjusted kmax values (x2)    90   80   80
MSDTMP file option on
  MSDTMP file start         10
  MSDTMP file interval          5
data printing interval (steps)          5
statistics file interval          5
clean start requested
iterations for shake/rattle        250
tolerance for shake/rattle (Angs)   1.0000E-06
Extended Coulombic eXclusion : NO
cutoff padding reset to (Angs)   1.6000E-01
variable simulation timestep (ps)   1.0000E-03
controls for variable timestep:
  minimum distance Dmin (Angs)   3.0000E-02
  maximum distance Dmax (Angs)   1.0000E-01
rdf collection requested:
  rdf collection interval          5
  rdf binsize (Angstroms)   5.0000E-02
rdf printing requested
rdf pairs specified in FIELD
data dumping interval (steps)       1000
subcelling threshold density   5.0000E+01
allocated job run time (s)   7.2000E+03
allocated job close time (s)   1.0000E+02


 warning issued    440

 *** warning - dihedral angle duplicate specification (1,3) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (4,5) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (23,24) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (34,35) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (50,51) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (71,72) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (87,88) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (108,109) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (129,130) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (150,151) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (215,216) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (236,237) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (301,302) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (322,323) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (387,388) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (408,409) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (473,474) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (481,482) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (483,484) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (503,504) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (514,515) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (530,531) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (551,552) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (567,568) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (588,589) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (609,610) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (630,631) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (695,696) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (716,717) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (781,782) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (802,803) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (867,868) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (888,889) !!! ***


 warning issued    440

 *** warning - dihedral angle duplicate specification (953,954) !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 2 & 4 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 6 & 9 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 7 & 8 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 5 & 10 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 9 & 12 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 13 & 15 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 14 & 17 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 19 & 20 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 18 & 21 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 20 & 23 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 25 & 29 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 27 & 28 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 24 & 30 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 29 & 32 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 34 & 35 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 33 & 36 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 35 & 38 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 39 & 44 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 40 & 43 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 41 & 42 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 43 & 46 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 47 & 52 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 48 & 51 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 49 & 50 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 51 & 54 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 55 & 60 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 56 & 59 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 57 & 58 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 59 & 62 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 63 & 81 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 64 & 80 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 68 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 65 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 69 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 70 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 66 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 68 & 79 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 70 & 72 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 71 & 74 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 73 & 76 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 75 & 78 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 80 & 83 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 84 & 90 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 85 & 89 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 87 & 88 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 89 & 92 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 93 & 111 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 94 & 110 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 98 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 95 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 99 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 100 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 96 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 98 & 109 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 100 & 102 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 101 & 104 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 103 & 106 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 105 & 108 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 110 & 113 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 114 & 120 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 115 & 119 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 117 & 118 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 119 & 122 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 123 & 141 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 124 & 140 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 128 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 125 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 129 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 130 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 126 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 128 & 139 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 130 & 132 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 131 & 134 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 133 & 136 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 135 & 138 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 140 & 143 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 144 & 150 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 145 & 149 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 147 & 148 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 149 & 152 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 153 & 171 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 154 & 170 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 158 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 155 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 159 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 160 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 156 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 158 & 169 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 160 & 162 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 161 & 164 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 163 & 166 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 165 & 168 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 170 & 173 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 179 & 181 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 182 & 187 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 183 & 186 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 184 & 185 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 186 & 189 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 190 & 192 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 191 & 194 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 195 & 198 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 196 & 197 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 197 & 200 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 201 & 207 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 202 & 206 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 204 & 205 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 206 & 209 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 210 & 213 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 211 & 212 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 212 & 215 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 216 & 221 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 217 & 220 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 218 & 219 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 220 & 223 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 224 & 229 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 225 & 228 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 226 & 227 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 228 & 231 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 232 & 237 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 233 & 236 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 234 & 235 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 236 & 239 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 240 & 258 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 241 & 257 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 245 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 242 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 246 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 247 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 243 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 245 & 256 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 247 & 249 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 248 & 251 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 250 & 253 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 252 & 255 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 257 & 260 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 261 & 267 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 262 & 266 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 264 & 265 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 266 & 269 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 270 & 288 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 271 & 287 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 275 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 272 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 276 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 277 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 273 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 275 & 286 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 277 & 279 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 278 & 281 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 280 & 283 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 282 & 285 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 287 & 290 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 291 & 297 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 292 & 296 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 294 & 295 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 296 & 299 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 300 & 318 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 301 & 317 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 305 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 302 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 306 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 307 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 303 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 305 & 316 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 307 & 309 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 308 & 311 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 310 & 313 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 312 & 315 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 317 & 320 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 321 & 327 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 322 & 326 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 324 & 325 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 326 & 329 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 330 & 348 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 331 & 347 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 335 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 332 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 336 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 337 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 333 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 335 & 346 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 337 & 339 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 338 & 341 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 340 & 343 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 342 & 345 !!! ***


 warning issued     20

 *** warning - : 1..4 scale factors reset for molecule: 1 sites: 347 & 350 !!! ***

configuration file name:           GRAMICIDIN A WITH WATER SOLVATING (99120 ATOMS)
selected image convention               2
simulation cell vectors
      112.3843994140        0.0000000000        0.0000000000
        0.0000000000       94.3219299316        0.0000000000
        0.0000000000        0.0000000000       94.2717666626
system volume            999310.275820

*** all reading and connectivity checks DONE ***
time elapsed since job start:        2.055 sec
long-range correction for:
  vdw energy   -0.298721E+04
  vdw pressure   -0.409380E+00

*** initialisation and haloing DONE ***
time elapsed since job start:        2.082 sec
//==============================================================\\
||                                                              ||
||           SUMMARY  OF  TOPOLOGICAL  DECOMPOSITION            ||
||                                                              ||
||--------------------------------------------------------------||
||  INTERACTION  OR  TYPE  |  GRAND TOTAL | Fully/Partly FROZEN ||
||-------------------------+--------------+---------------------||
||  all particles/sites    |       99120  |  F            0     ||
||  free particles         |       99120  |  F            0     ||
||  core-shell units       |           0  |  P            0     ||
||  constraint bond units  |       96944  |  F            0     ||
||  PMF units              |           0  |  P         NONE     ||
||  rigid body units       |           0  |  F            0     ||
||  tethered atom units    |           0  |  F            0     ||
||  chemical bond units    |        2288  |  F            0     ||
||  bond angle units       |        4480  |  F            0     ||
||  dihedral angle units   |        7680  |  F            0     ||
||  inversion angle units  |           0  |  F            0     ||
\\==============================================================//

*** bookkeeping DONE ***
time elapsed since job start:        2.129 sec
degrees of freedom break-down neigh%list:
  free particles              297360
  centre of mass                  -3
  non-periodicity                  0
  frozen free particles            0
  shell-pseudo                     0
  constrained                 -96944
  RB translational                 0
  RB rotational                    0
  total (real)                200413

*** temperature setting DONE ***
time elapsed since job start:        2.510 sec
time elapsed since job start:        2.512 sec
forces evaluated at (re)start for VV integration...

----------------------------------------------------------------------------------------------------------------------------------
         step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
     time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
     cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press
----------------------------------------------------------------------------------------------------------------------------------
            0  1.3944E+05  3.0000E+02  7.9703E+04  8.8733E+04 -4.0907E+05  2.8502E+04  3.6055E+05  1.0989E+04  0.0000E+00
      0.00000  1.3946E+05  0.0000E+00 -1.0193E+06 -1.8411E+06  4.0863E+05  4.1320E+05  0.0000E+00  0.0000E+00  0.0000E+00
        5.164  9.9931E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6046E+01

      rolling  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     averages  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
               0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
----------------------------------------------------------------------------------------------------------------------------------
timestep decreased, new timestep is:   5.0000E-04
----------------------------------------------------------------------------------------------------------------------------------
         step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
     time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
     cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press
----------------------------------------------------------------------------------------------------------------------------------
            1  1.3659E+05  3.0000E+02  7.6836E+04  8.8359E+04 -4.0903E+05  2.7714E+04  3.5880E+05  1.1000E+04  0.0000E+00
      0.00050  1.3659E+05  0.0000E+00  7.4001E+04 -1.8365E+06  4.0860E+05  4.0437E+05  0.0000E+00  1.0975E+06  0.0000E+00
        7.548  9.9931E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0402E+00

      rolling  1.3659E+05  3.0000E+02  7.6836E+04  8.8359E+04 -4.0903E+05  2.7714E+04  3.5880E+05  1.1000E+04  0.0000E+00
     averages  1.3659E+05  0.0000E+00  7.4001E+04 -1.8365E+06  4.0860E+05  4.0437E+05  0.0000E+00  1.0975E+06  0.0000E+00
               0.9993E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.9000E+02  0.9000E+02  0.9000E+02  0.0000E+00  0.1040E+01
----------------------------------------------------------------------------------------------------------------------------------
timestep decreased, new timestep is:   2.5000E-04
            5  1.1515E+05  3.3330E+02  4.8767E+04  8.6137E+04 -4.0884E+05  2.0206E+04  3.4015E+05  1.1119E+04  0.0000E+00
      0.00175  1.1515E+05  0.0000E+00 -6.5062E+03 -1.8086E+06  4.0841E+05  3.1276E+05  0.0000E+00  1.0809E+06  0.0000E+00
       17.720  9.9931E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1849E+00

      rolling  1.2778E+05  3.2761E+02  6.2533E+04  8.7110E+04 -4.0894E+05  2.3842E+04  3.4946E+05  1.1060E+04  0.0000E+00
     averages  1.2778E+05  0.0000E+00  4.0547E+04 -1.8208E+06  4.0850E+05  3.5824E+05  0.0000E+00  1.0947E+06  0.0000E+00
               0.9993E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.9000E+02  0.9000E+02  0.9000E+02  0.0000E+00  0.2057E+01
----------------------------------------------------------------------------------------------------------------------------------
           10  6.5777E+04  3.0000E+02  6.0226E+03  8.4826E+04 -4.0869E+05  1.1218E+04  3.0737E+05  1.1299E+04  0.0000E+00
      0.00300  6.5777E+04  0.0000E+00 -1.4215E+05 -1.7914E+06  4.0826E+05  1.6145E+05  0.0000E+00  1.0795E+06  0.0000E+00
       31.602  9.9931E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.9840E+00

      rolling  1.0947E+05  3.3311E+02  4.3124E+04  8.6179E+04 -4.0884E+05  1.9233E+04  3.3541E+05  1.1143E+04  0.0000E+00
     averages  1.0947E+05  0.0000E+00 -2.1665E+04 -1.8089E+06  4.0840E+05  2.9160E+05  0.0000E+00  1.0873E+06  0.0000E+00
               0.9993E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.9000E+02  0.9000E+02  0.9000E+02  0.0000E+00  0.3530E+01
----------------------------------------------------------------------------------------------------------------------------------
----------------------------------------------------------------------------------------------------------------------------------
switching off equilibration at step         10
switching off temperature scaling at step         10
constraints quench run statistics per call: average cycles 35.40/35.40 minimum cycles  30/ 30 maximum cycles  57/ 57
----------------------------------------------------------------------------------------------------------------------------------
           15  6.5687E+04  5.2601E+02 -3.9075E+04  8.4421E+04 -4.0878E+05  7.2756E+03  2.6654E+05  1.1468E+04  0.0000E+00
      0.00425  6.5686E+04  0.0000E+00 -3.0235E+05 -1.7852E+06  4.0835E+05 -7.7843E+03  0.0000E+00  1.0823E+06  0.0000E+00
       45.512  9.9932E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1707E+01

      rolling  9.4882E+04  3.6619E+02  2.1946E+04  8.5635E+04 -4.0880E+05  1.5604E+04  3.1828E+05  1.1229E+04  0.0000E+00
     averages  9.4881E+04  0.0000E+00 -9.5456E+04 -1.8017E+06  4.0836E+05  2.1538E+05  0.0000E+00  1.0825E+06  0.0000E+00
               0.9993E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.9000E+02  0.9000E+02  0.9000E+02  0.0000E+00  0.5519E+01
----------------------------------------------------------------------------------------------------------------------------------
           20  6.5659E+04  7.5854E+02 -8.5414E+04  8.4250E+04 -4.0907E+05  1.2803E+04  2.1503E+05  1.1568E+04  0.0000E+00
      0.00550  6.5650E+04  0.0000E+00 -4.5622E+05 -1.7817E+06  4.0863E+05 -1.9168E+05  0.0000E+00  1.1085E+06  0.0000E+00
       59.112  9.9935E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7344E+01

      rolling  8.7578E+04  4.4152E+02 -3.5829E+02  8.5306E+04 -4.0884E+05  1.4116E+04  2.9775E+05  1.1307E+04  0.0000E+00
     averages  8.7577E+04  0.0000E+00 -1.7050E+05 -1.7971E+06  4.0840E+05  1.3185E+05  0.0000E+00  1.0863E+06  0.0000E+00
               0.9993E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.9000E+02  0.9000E+02  0.9000E+02  0.0000E+00  0.7921E+01
----------------------------------------------------------------------------------------------------------------------------------
Loop run terminating... elapsed  cpu time: 56.7 s per time step: 2.70

VNL skipping run statistics - skips per timestep: average    1.00 minimum    1 maximum    1
constraints shake  run statistics - cycles per call/timestep: average  6.51 /  6.51 minimum   0 /   0 maximum  34 /  34
constraints rattle  run statistics - cycles per call/timestep: average  6.51 /  6.51 minimum  22 /  22 maximum  26 /  26
run terminated after        20 steps (     0.006 ps), final averages calculated over       20 steps (     0.005 ps)
----------------------------------------------------------------------------------------------------------------------------------
         step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
     time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
     cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press
----------------------------------------------------------------------------------------------------------------------------------
           20  5.2141E+04  4.6216E+02 -3.9905E+04  8.3481E+04 -4.0866E+05  5.2538E+03  2.6855E+05  1.1473E+04  0.0000E+00
      0.00500  5.2140E+04  0.0000E+00 -3.0141E+05 -1.7737E+06  4.0823E+05 -4.8361E+03  0.0000E+00  1.0689E+06  0.0000E+00
       59.980  9.9932E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1103E+01

       r.m.s.   2.0912E+04  1.3124E+02  2.4991E+04  1.2361E+03  2.0786E+02  5.4122E+03  2.4094E+04  8.7794E+01  0.0000E+00
      fluctu-   2.0911E+04  0.0000E+00  8.1854E+04  1.5324E+04  2.0821E+02  9.4282E+04  0.0000E+00  2.0585E+04  0.0000E+00
      ations    9.3255E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  2.8427E+00
----------------------------------------------------------------------------------------------------------------------------------
Extended energy:         1.5963E+01      r.m.s. fluctuations:    2.3006E+00
<P*V> term:              1.1238E+02      r.m.s. fluctuations:    3.4958E-04
----------------------------------------------------------------------------------------------------------------------------------

Pressure tensor:
      Average pressure tensor  (katms)                      r.m.s. fluctuations
   -2.7420E+00 -3.1607E+00 -3.2152E+00       5.0064E+00  2.5938E-01  6.4713E-01
   -3.1607E+00  1.9880E+01  8.9080E-01       2.5938E-01  1.4725E+00  1.6295E-01
   -3.2152E+00  8.9080E-01  1.6172E+01       6.4713E-01  1.6295E-01  2.0877E+00
  trace/3    1.1103E+01

Approximate 3D Diffusion Coefficients and square root of MSDs:
      atom  DC (10^-9 m^2 s^-1)      Sqrt[MSD] (Ang)
  O                  4.3873E-02           1.8640E-02
  CS                 0.0000E+00           4.3356E-02
  N                  0.0000E+00           5.5460E-02
  H                  0.0000E+00           1.0294E-01
  CH                 0.0000E+00           7.3789E-02
  CZ                 0.0000E+00           3.7760E-02
  C3                 2.4461E-02           2.2330E-02
  C                  0.0000E+00           6.9524E-02
  CQ                 0.0000E+00           5.8014E-02
  C2                 0.0000E+00           3.9830E-02
  CK                 0.0000E+00           6.8449E-02
  HK                 0.0000E+00           2.3107E-01
  NA                 0.0000E+00           3.8067E-02
  CN                 0.0000E+00           7.2639E-02
  CB                 0.0000E+00           7.7370E-02
  OH                 9.8137E-04           2.5135E-02
  HO                 0.0000E+00           2.6992E-01
  OW                 6.3242E-02           9.4794E-03
  HW                 5.6928E-01           2.8381E-02

Average cell vectors     (Angs)                                  r.m.s. fluctuations
      112.3847796072        0.0000000000        0.0000000000       3.4958E-04  0.0000E+00  0.0000E+00
        0.0000000000       94.3222490199        0.0000000000       0.0000E+00  2.9340E-04  0.0000E+00
        0.0000000000        0.0000000000       94.2720855812       0.0000E+00  0.0000E+00  2.9324E-04
time elapsed since job start:       59.986 sec
# radial distribution functions:
# calculated using        5 configurations
 +----------------------------+----------+----------+------------+------------+------------+------------+------------+------------+------------+
 |            Name            | Process  |  Calls   |  Call Min  |  Call Max  |  Call Ave  |  Tot Min   |   Tot Max  |   Tot Ave  |      %     |
 | |v      Main               | All      |        1 |  6.011E+01 |  6.011E+01 |  6.011E+01 |  6.011E+01 |  6.011E+01 |  6.011E+01 |  1.000E+02 |
 |  |-     Initialisation     | All      |        1 |  2.053E+00 |  2.053E+00 |  2.053E+00 |  2.053E+00 |  2.053E+00 |  2.053E+00 |  3.416E+00 |
 |  |v     Main Calc          | All      |        1 |  5.674E+01 |  5.674E+01 |  5.674E+01 |  5.674E+01 |  5.674E+01 |  5.674E+01 |  9.439E+01 |
 |   |-    Linked Cells       | All      |       11 |  4.646E-01 |  6.001E-01 |  5.356E-01 |  5.888E+00 |  5.897E+00 |  5.891E+00 |  9.801E+00 |
 |   |-    Bonded Forces      | All      |       21 |  3.216E-03 |  2.771E-02 |  5.387E-03 |  1.022E-01 |  1.184E-01 |  1.131E-01 |  1.882E-01 |
 |   |-    Two-Body Init      | All      |       21 |  2.401E-03 |  2.983E-03 |  2.575E-03 |  5.364E-02 |  5.449E-02 |  5.407E-02 |  8.995E-02 |
 |   |-    Long Range         | All      |       21 |  8.381E-01 |  1.255E+00 |  1.030E+00 |  2.162E+01 |  2.163E+01 |  2.163E+01 |  3.598E+01 |
 |   |-    Short Range        | All      |       21 |  6.746E-01 |  1.333E+00 |  8.611E-01 |  1.758E+01 |  1.859E+01 |  1.808E+01 |  3.008E+01 |
 |   |-    Two-Body Final     | All      |       21 |  1.605E-05 |  1.823E-01 |  2.783E-02 |  7.307E-02 |  1.085E+00 |  5.845E-01 |  9.723E-01 |
 |   |-    SHAKE Constraints  | All      |       88 |  3.884E-03 |  3.998E-01 |  5.672E-02 |  4.988E+00 |  4.993E+00 |  4.991E+00 |  8.304E+00 |
 |   |-    Refresh Mappings   | All      |       20 |  7.697E-03 |  8.722E-02 |  3.856E-02 |  7.652E-01 |  7.799E-01 |  7.713E-01 |  1.283E+00 |
 |   |-    Rattle Constraints | All      |       20 |  9.533E-02 |  1.809E-01 |  1.144E-01 |  2.286E+00 |  2.288E+00 |  2.287E+00 |  3.805E+00 |
 |  |-     Termination        | All      |        1 |  8.627E-01 |  8.633E-01 |  8.629E-01 |  8.627E-01 |  8.633E-01 |  8.629E-01 |  1.435E+00 |
 | ------- Untimed            | All      |        0 |  0.000E+00 |  0.000E+00 |  0.000E+00 |  0.000E+00 |  0.000E+00 |  4.571E-01 |  7.604E-01 |
 +----------------------------+----------+----------+------------+------------+------------+------------+------------+------------+------------+



******************************************************************
**** Thank you for using the DL_POLY_4 package in your work.  ****
**** Please, acknowledge our efforts by including the         ****
**** following references when publishing data obtained using ****
**** DL_POLY_4:                                               ****
****   - I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove,    ****
****     J. Mater. Chem., 16, 1911-1918 (2006),               ****
****     https://doi.org/10.1039/B517931A                     ****
****   - I.J. Bush, I.T. Todorov & W. Smith,                  ****
****     Comp. Phys. Commun., 175, 323-329 (2006),            ****
****     https://doi.org/10.1016/j.cpc.2006.05.001            ****
******************************************************************
