possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD
151c151
<       9      -4.774E+1     1.440E+1     5.237E+1     C           5
---
>       9      -4.774E+1     1.440E+1     5.236E+1     C           5
---------------------------------------
possible FAILURE:  check nma_md_qmgb1.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD
147c147
<  Etot   =       -41.306  EKtot   =        10.661  EPtot      =       -51.967
---
>  Etot   =       -41.306  EKtot   =        10.661  EPtot      =       -51.968
154c154
<  Etot   =       -41.315  EKtot   =        11.200  EPtot      =       -52.516
---
>  Etot   =       -41.316  EKtot   =        11.200  EPtot      =       -52.516
---------------------------------------
possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_PDDGPM3
137c137
<       7      -4.998E+1     3.451     1.202E+1     O           6
---
>       7      -4.998E+1     3.451     1.203E+1     O           6
143c143
<       8      -5.012E+1     5.273     2.036E+1     O           6
---
>       8      -5.012E+1     5.274     2.036E+1     O           6
149c149
<       9      -4.757E+1     2.643E+1     1.099E+2     C           5
---
>       9      -4.757E+1     2.642E+1     1.099E+2     C           5
153c153
<  PDDGPM3-ESCF=      -47.577
---
>  PDDGPM3-ESCF=      -47.578
---------------------------------------
possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_PDDGMNDO
137c137
<       7      -5.448E+1     3.517     9.535     C           5
---
>       7      -5.448E+1     3.517     9.536     C           5
149c149
<       9      -5.104E+1     3.271E+1     1.358E+2     C           5
---
>       9      -5.105E+1     3.271E+1     1.358E+2     C           5
155c155
<      10      -5.484E+1     2.721     8.476     C           5
---
>      10      -5.484E+1     2.720     8.475     C           5
163c163
<      10      -5.484E+1     2.721     8.476     C           5
---
>      10      -5.484E+1     2.720     8.475     C           5
---------------------------------------
possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1
143c143
<       8      -4.508E+1     8.891     3.411E+1     O           6
---
>       8      -4.508E+1     8.890     3.411E+1     O           6
---------------------------------------
possible FAILURE:  check C6H4FCL_md.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1
162c162
<  Etot   =        34.216  EKtot   =        35.608  EPtot      =        -1.391
---
>  Etot   =        34.217  EKtot   =        35.608  EPtot      =        -1.391
---------------------------------------
possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1_ADDMM
155c155
<       9      -4.538E+1     7.539     3.452E+1     C           5
---
>       9      -4.538E+1     7.538     3.452E+1     C           5
---------------------------------------
possible FAILURE:  check nma_md.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1_ADDMM
181c181
<  Etot   =       -27.619  EKtot   =         9.191  EPtot      =       -36.811
---
>  Etot   =       -27.620  EKtot   =         9.191  EPtot      =       -36.811
---------------------------------------
possible FAILURE:  check nma.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO
156c156
<      10      -4.637E+1     3.481     1.071E+1     C           5
---
>      10      -4.637E+1     3.480     1.070E+1     C           5
164c164
<      10      -4.637E+1     3.481     1.071E+1     C           5
---
>      10      -4.637E+1     3.480     1.070E+1     C           5
---------------------------------------
possible FAILURE:  check nma_md.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO
154c154
<  Etot   =       -28.342  EKtot   =        12.127  EPtot      =       -40.469
---
>  Etot   =       -28.342  EKtot   =        12.127  EPtot      =       -40.470
158c158
<  MNDOESCF=      -40.469
---
>  MNDOESCF=      -40.470
---------------------------------------
possible FAILURE:  check C6H4FCL_md.out.dif
/home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO
148c148
<  Etot   =        67.492  EKtot   =        44.521  EPtot      =        22.970
---
>  Etot   =        67.492  EKtot   =        44.521  EPtot      =        22.971
152c152
<  MNDOESCF=       22.970
---
>  MNDOESCF=       22.971
155c155
<  Etot   =        67.456  EKtot   =        53.429  EPtot      =        14.026
---
>  Etot   =        67.456  EKtot   =        53.430  EPtot      =        14.026
162c162
<  Etot   =        67.433  EKtot   =        61.311  EPtot      =         6.122
---
>  Etot   =        67.434  EKtot   =        61.311  EPtot      =         6.122
---------------------------------------
possible FAILURE:  check crambin_md.out.dif
/home/zoran/amber9/test/qmmm2/crambin_2
228c228
<  Etot   =     -1026.608  EKtot   =       107.051  EPtot      =     -1133.659
---
>  Etot   =     -1026.608  EKtot   =       107.052  EPtot      =     -1133.659
---------------------------------------
possible FAILURE:  check crambin_md_calc_mulliken.out.dif
/home/zoran/amber9/test/qmmm2/crambin_2
437c437
<  Etot   =     -1017.4109  EKtot   =        83.4735  EPtot      =     -1100.8845
---
>  Etot   =     -1017.4109  EKtot   =        83.4736  EPtot      =     -1100.8845
539c539
<  Etot   =     -1041.4284  EKtot   =        96.0584  EPtot      =     -1137.4868
---
>  Etot   =     -1041.4283  EKtot   =        96.0584  EPtot      =     -1137.4868
---------------------------------------
possible FAILURE:  check mdout.notimaged_md.dif
/home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic
238c238
<  AM1ESCF=       120.433
---
>  AM1ESCF=       120.434
---------------------------------------
possible FAILURE:  check mdout.imaged_md.dif
/home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic
238c238
<  AM1ESCF=       120.433
---
>  AM1ESCF=       120.434
---------------------------------------
possible FAILURE:  check mdout.img_center_md.dif
/home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic
238c238
<  AM1ESCF=       120.433
---
>  AM1ESCF=       120.434
---------------------------------------
possible FAILURE:  check crambin_md_hot_start.out.dif
/home/zoran/amber9/test/qmmm2/crambin
230c230
<  Etot   =      -255.602  EKtot   =       356.459  EPtot      =      -612.061
---
>  Etot   =      -255.602  EKtot   =       356.458  EPtot      =      -612.061
---------------------------------------
possible FAILURE:  check restrt.dif
/home/zoran/amber9/test/qmmm2/crambin
385c385
<    0.00699  -0.01560  -0.09655   0.06834  -0.36254   0.44843
---
>    0.00699  -0.01560  -0.09655   0.06833  -0.36254   0.44843
392c392
<    0.25663  -0.19323  -0.24737   0.02270   0.02456   0.04144
---
>    0.25664  -0.19323  -0.24737   0.02270   0.02456   0.04144
397c397
<    0.04448  -0.06923   0.04041  -0.01089  -0.17683   0.06500
---
>    0.04448  -0.06922   0.04041  -0.01089  -0.17683   0.06500
---------------------------------------
possible FAILURE:  check MG_QM_water_MM.out.dif
/home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM
201c201
<  BOND    =      867.727  ANGLE   =        0.  DIHED      =        0.
---
>  BOND    =      867.728  ANGLE   =        0.  DIHED      =        0.
208c208
<  VDWAALS =     1964.904  EEL     =   -18699.295  HBOND      =        0.
---
>  VDWAALS =     1964.904  EEL     =   -18699.296  HBOND      =        0.
216c216
<  VDWAALS =     1964.904  EEL     =   -18699.295  HBOND      =        0.
---
>  VDWAALS =     1964.904  EEL     =   -18699.296  HBOND      =        0.
---------------------------------------
possible FAILURE:  check neb_qm_link.out.dif
/home/zoran/amber9/test/qmmm2/neb_gb
425c425
< NEB RMS =      7.17436
---
> NEB RMS =      7.17437
647c647
< NEB RMS =      9.72269
---
> NEB RMS =      9.72270
788c788
< Energy for replicate  59 =      -71.042
---
> Energy for replicate  59 =      -71.043
869c869
< NEB RMS =     12.32652
---
> NEB RMS =     12.32653
872c872
<  Etot   =     -3728.423  EKtot   =       701.407  EPtot      =     -4429.830
---
>  Etot   =     -3728.423  EKtot   =       701.407  EPtot      =     -4429.831
942c942
< Total Energy of replicates =    -4429.830
---
> Total Energy of replicates =    -4429.831
951c951
<  PM3ESCF=     -3147.149
---
>  PM3ESCF=     -3147.150
1017c1017
< Total Energy of replicates =    -4429.830
---
> Total Energy of replicates =    -4429.831
1023c1023
<  BOND   =        19.903  ANGLE   =        21.547  DIHED      =         7.712
---
>  BOND   =        19.903  ANGLE   =        21.547  DIHED      =         7.713
1092c1092
< Total Energy of replicates =    -4429.830
---
> Total Energy of replicates =    -4429.831
---------------------------------------
possible FAILURE:  check restrt.dif
/home/zoran/amber9/test/qmmm2/neb_gb
115c115
<    2.1158  -1.9534   1.4209   2.1154  -1.9537   1.4349
---
>    2.1158  -1.9534   1.4209   2.1154  -1.9537   1.4350
295c295
<   -0.0141   0.6761  -0.6803   0.5893   0.0236  -0.4763
---
>   -0.0141   0.6761  -0.6803   0.5892   0.0236  -0.4763
297c297
<   -2.9751  -4.3190   1.9615  -0.2642  -0.0300   0.7168
---
>   -2.9751  -4.3189   1.9615  -0.2642  -0.0300   0.7168
319c319
<    0.6881  -0.5318  -0.3103  -0.6050   0.7836  -0.2290
---
>    0.6881  -0.5319  -0.3103  -0.6050   0.7836  -0.2290
346c346
<   -1.3322   0.0895  -0.5763  -3.6090   1.8686   2.5432
---
>   -1.3322   0.0896  -0.5763  -3.6090   1.8686   2.5432
386c386
<   -0.0366   0.0839  -0.2558   0.0027   0.3198  -0.2804
---
>   -0.0366   0.0839  -0.2558   0.0027   0.3198  -0.2803
---------------------------------------
possible FAILURE:  check crambin_divcon.out.dif
/home/zoran/amber9/test/qmmm2/crambin
96c96
<  VDWAALS =     1996.492  EEL     =    -3263.700  EGB        =        0.
---
>  VDWAALS =     1996.492  EEL     =    -3263.699  EGB        =        0.
101,102c101,102
<  BOND    =       52.844  ANGLE   =       71.870  DIHED      =      175.650
<  VDWAALS =     1919.029  EEL     =    -3263.721  EGB        =        0.
---
>  BOND    =       52.844  ANGLE   =       71.869  DIHED      =      175.650
>  VDWAALS =     1919.028  EEL     =    -3263.721  EGB        =        0.
108c108
<  VDWAALS =     1829.840  EEL     =    -3263.747  EGB        =        0.
---
>  VDWAALS =     1829.839  EEL     =    -3263.747  EGB        =        0.
116c116
<  VDWAALS =     1829.840  EEL     =    -3263.747  EGB        =        0.
---
>  VDWAALS =     1829.839  EEL     =    -3263.747  EGB        =        0.
---------------------------------------
possible FAILURE:  check 2pk4_stan.out.dif
/home/zoran/amber9/test/qmmm2/2pk4
98,101c98,101
<  BOND    =      102.150  ANGLE   =      358.630  DIHED      =      679.810
<  VDWAALS =      370.536  EEL     =    -3985.345  EGB        =        0.
<  1-4 VDW =      320.744  1-4 EEL =     2123.792  RESTRAINT  =        0.
<  AM1ESCF =     -277.206
---
>  BOND    =      102.150  ANGLE   =      358.631  DIHED      =      679.810
>  VDWAALS =      370.534  EEL     =    -3985.346  EGB        =        0.
>  1-4 VDW =      320.745  1-4 EEL =     2123.793  RESTRAINT  =        0.
>  AM1ESCF =     -277.207
104,107c104,107
<  BOND    =      100.813  ANGLE   =      357.771  DIHED      =      679.722
<  VDWAALS =      337.058  EEL     =    -3985.319  EGB        =        0.
<  1-4 VDW =      320.794  1-4 EEL =     2123.643  RESTRAINT  =        0.
<  AM1ESCF =     -279.749
---
>  BOND    =      100.814  ANGLE   =      357.773  DIHED      =      679.722
>  VDWAALS =      337.053  EEL     =    -3985.321  EGB        =        0.
>  1-4 VDW =      320.795  1-4 EEL =     2123.644  RESTRAINT  =        0.
>  AM1ESCF =     -279.750
109,113c109,113
<       4      -3.886E+2     4.046E+1     9.323E+2     SG        319
<  BOND    =       99.172  ANGLE   =      356.699  DIHED      =      679.612
<  VDWAALS =      299.751  EEL     =    -3985.285  EGB        =        0.
<  1-4 VDW =      320.852  1-4 EEL =     2123.454  RESTRAINT  =        0.
<  AM1ESCF =     -282.872
---
>       4      -3.886E+2     4.045E+1     9.323E+2     SG        319
>  BOND    =       99.172  ANGLE   =      356.702  DIHED      =      679.611
>  VDWAALS =      299.743  EEL     =    -3985.287  EGB        =        0.
>  1-4 VDW =      320.852  1-4 EEL =     2123.456  RESTRAINT  =        0.
>  AM1ESCF =     -282.873
115,119c115,119
<       5      -4.370E+2     3.751E+1     8.450E+2     SG        319
<  BOND    =       97.154  ANGLE   =      355.354  DIHED      =      679.472
<  VDWAALS =      258.742  EEL     =    -3985.238  EGB        =        0.
<  1-4 VDW =      320.916  1-4 EEL =     2123.214  RESTRAINT  =        0.
<  AM1ESCF =     -286.709
---
>       5      -4.371E+2     3.750E+1     8.449E+2     SG        319
>  BOND    =       97.155  ANGLE   =      355.358  DIHED      =      679.471
>  VDWAALS =      258.729  EEL     =    -3985.241  EGB        =        0.
>  1-4 VDW =      320.917  1-4 EEL =     2123.217  RESTRAINT  =        0.
>  AM1ESCF =     -286.711
123,127c123,127
<       5      -4.370E+2     3.751E+1     8.450E+2     SG        319
<  BOND    =       97.154  ANGLE   =      355.354  DIHED      =      679.472
<  VDWAALS =      258.742  EEL     =    -3985.238  EGB        =        0.
<  1-4 VDW =      320.916  1-4 EEL =     2123.214  RESTRAINT  =        0.
<  AM1ESCF =     -286.709
---
>       5      -4.371E+2     3.750E+1     8.449E+2     SG        319
>  BOND    =       97.155  ANGLE   =      355.358  DIHED      =      679.471
>  VDWAALS =      258.729  EEL     =    -3985.241  EGB        =        0.
>  1-4 VDW =      320.917  1-4 EEL =     2123.217  RESTRAINT  =        0.
>  AM1ESCF =     -286.711
---------------------------------------
possible FAILURE:  check amoeba_wat2.out.dif
/home/zoran/amber9/test/amoeba_wat2
206a207
>  EKCMT  =         0.  VIRIAL  =         0.  VOLUME     =         0.0001
208a210
>                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check ash.mol2.dif
/home/zoran/amber9/test/antechamber/ash
9,10c9,10
<       3 HH32        1.486    2.454    0.890 hc        1 ACE       0.066
<       4 HH33        1.486    2.454    0.890 hc        1 ACE       0.062
---
>       3 HH32        1.486    2.454    0.890 hc        1 ACE       0.067
>       4 HH33        1.486    2.454    0.890 hc        1 ACE       0.061
24c24
<      18 C2          4.713    6.129    0. c         1 ASH       0.639
---
>      18 C2          4.713    6.129    0. c         1 ASH       0.638
---------------------------------------
possible FAILURE:  check DGN.mol2.dif
/home/zoran/amber9/test/antechamber/guanine_amber
28c28
<      22 H21         1.963   -3.996    8.204 H         1 DGN       0.408
---
>      22 H21         1.963   -3.996    8.204 H         1 DGN       0.407
32c32
<      26 C3'         2.576    2.967    3.331 CT        1 DGN       0.120
---
>      26 C3'         2.576    2.967    3.331 CT        1 DGN       0.119
34c34
<      28 C2'         3.425    1.699    3.439 CT        1 DGN      -0.148
---
>      28 C2'         3.425    1.699    3.439 CT        1 DGN      -0.149
---------------------------------------
possible FAILURE:  check Li.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -1.0847E+2     0.     0.     Li+         1
---
>       1      -1.0847E+2     2.8600E-34     3.7240E-34     Li+         1
73c73
<       1      -1.0847E+2     0.     0.     Li+         1
---
>       1      -1.0847E+2     2.8600E-34     3.7240E-34     Li+         1
---------------------------------------
possible FAILURE:  check Na.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -8.2999E+1     0.     0.     Na+         1
---
>       1      -8.2999E+1     4.1453E-34     6.0712E-34     Na+         1
73c73
<       1      -8.2999E+1     0.     0.     Na+         1
---
>       1      -8.2999E+1     4.1453E-34     6.0712E-34     Na+         1
---------------------------------------
possible FAILURE:  check K.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -6.4285E+1     0.     0.     K+          1
---
>       1      -6.4285E+1     7.5498E-35     1.2150E-34     K+          1
73c73
<       1      -6.4285E+1     0.     0.     K+          1
---
>       1      -6.4285E+1     7.5498E-35     1.2150E-34     K+          1
---------------------------------------
possible FAILURE:  check Rb.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -5.8381E+1     0.     0.     Rb          1
---
>       1      -5.8381E+1     1.1116E-34     1.9240E-34     Rb          1
73c73
<       1      -5.8381E+1     0.     0.     Rb          1
---
>       1      -5.8381E+1     1.1116E-34     1.9240E-34     Rb          1
---------------------------------------
possible FAILURE:  check Cs.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -4.9944E+1     0.     0.     Cs          1
---
>       1      -4.9944E+1     6.5567E-35     1.1285E-34     Cs          1
73c73
<       1      -4.9944E+1     0.     0.     Cs          1
---
>       1      -4.9944E+1     6.5567E-35     1.1285E-34     Cs          1
---------------------------------------
possible FAILURE:  check F.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -1.3122E+2     0.     0.     F           1
---
>       1      -1.3122E+2     1.0909E-32     1.8874E-32     F           1
73c73
<       1      -1.3122E+2     0.     0.     F           1
---
>       1      -1.3122E+2     1.0909E-32     1.8874E-32     F           1
---------------------------------------
possible FAILURE:  check Cl.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -1.0705E+2     0.     0.     Cl          1
---
>       1      -1.0705E+2     1.0831E-33     1.5392E-33     Cl          1
73c73
<       1      -1.0705E+2     0.     0.     Cl          1
---
>       1      -1.0705E+2     1.0831E-33     1.5392E-33     Cl          1
---------------------------------------
possible FAILURE:  check IM.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -8.7070E+1     0.     0.     IM          1
---
>       1      -8.7070E+1     3.4306E-33     5.9222E-33     IM          1
73c73
<       1      -8.7070E+1     0.     0.     IM          1
---
>       1      -8.7070E+1     3.4306E-33     5.9222E-33     IM          1
---------------------------------------
possible FAILURE:  check Br.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -9.3370E+1     0.     0.     Br          1
---
>       1      -9.3370E+1     3.7768E-33     5.7477E-33     Br          1
73c73
<       1      -9.3370E+1     0.     0.     Br          1
---
>       1      -9.3370E+1     3.7768E-33     5.7477E-33     Br          1
---------------------------------------
possible FAILURE:  check I.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -8.7883E+1     0.     0.     I           1
---
>       1      -8.7883E+1     8.1050E-34     1.0713E-33     I           1
73c73
<       1      -8.7883E+1     0.     0.     I           1
---
>       1      -8.7883E+1     8.1050E-34     1.0713E-33     I           1
---------------------------------------
possible FAILURE:  check MG.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -4.3335E+2     0.     0.     MG          1
---
>       1      -4.3335E+2     2.4777E-33     4.2912E-33     MG          1
73c73
<       1      -4.3335E+2     0.     0.     MG          1
---
>       1      -4.3335E+2     2.4777E-33     4.2912E-33     MG          1
---------------------------------------
possible FAILURE:  check Ca.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -3.0844E+2     0.     0.     Ca          1
---
>       1      -3.0844E+2     3.2258E-33     5.5671E-33     Ca          1
73c73
<       1      -3.0844E+2     0.     0.     Ca          1
---
>       1      -3.0844E+2     3.2258E-33     5.5671E-33     Ca          1
---------------------------------------
possible FAILURE:  check Zn.out.dif
/home/zoran/amber9/test/pbsa_radi
66c66
<       1      -4.4420E+2     0.     0.     Zn          1
---
>       1      -4.4420E+2     1.1344E-34     1.8056E-34     Zn          1
73c73
<       1      -4.4420E+2     0.     0.     Zn          1
---
>       1      -4.4420E+2     1.1344E-34     1.8056E-34     Zn          1
---------------------------------------

