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     VECTORS PM3          noxyz 1scf        threads=1

 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
 XX    3.4932251  1      0.000000  0      0.000000  0    1    0    0
 XX    3.4932243  0    108.000000  0      0.000000  0    1    2    0
 XX    3.4932243  0    108.000000  0      0.000000  0    2    1    3
 XX    3.4932243  0    108.000000  0     63.434949  0    2    1    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    2    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    6    2
 XX    3.4932243  0    108.000000  0     63.434949  0    1    3    2
 XX    3.4932243  0    108.000000  0      0.000000  0    5    2    1
 XX    3.4932243  0    108.000000  0      0.000000  0    3    1    2
 XX    3.4932243  0    108.000000  0    -63.434949  0    3    1    2
 XX    3.4932243  0    108.000000  0     63.434949  0    4    2    1
  C    1.2398064  1     90.000000  0      0.000000  0    1   12    6      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    2   11    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    3    5    6      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    4    6    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    5    3    4      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    6    4    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    7    9    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    8   10    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    9    7    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   10    8   11      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   11    2    9      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   12    1    4      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   12    1   68      0.0000

*
* Test that HTML does NOT cause MOZYME to be run.
*
 1SCF HTML charge=0


Ni
H 2.0

1scf  SPARKLE CHARGE=3.0 gradients
 NUMERO DE COORDENACAO = 8

 Eu     0.03705655 +1  -0.01485039 +1  -0.02469779 +1                         0.0000
  N     2.69053622 +1  -0.04693929 +1  -0.01761761 +1                        -0.5026
  N    -2.61656940 +1   0.01923563 +1  -0.03206439 +1                        -0.5026
  N     1.17585778 +1   2.18178379 +1   0.32757052 +1                        -0.7880
  N     1.14642209 +1  -0.83075694 +1  -2.11042215 +1                        -0.7879
  N     1.12855892 +1  -1.43787427 +1   1.71605271 +1                        -0.7880
  N    -1.06842691 +1   1.03694238 +1   1.95458673 +1                        -0.7880
  N    -1.05498922 +1   1.19590462 +1  -1.91868084 +1                        -0.7880
  N    -1.10428409 +1  -2.23607484 +1  -0.11828757 +1                        -0.7880
  N     2.86461984 +1   3.53780558 +1   1.04425775 +1                        -0.3205
  H     3.75316449 +1   3.85024923 +1   1.39667037 +1                         0.3500
  N     2.82267187 +1  -0.91895871 +1  -3.65531725 +1                        -0.3205
  H     3.71102265 +1  -0.78756065 +1  -4.10795165 +1                         0.3499
  N     2.78308163 +1  -2.76744624 +1   2.55227479 +1                        -0.3205
  H     3.66257023 +1  -3.24339824 +1   2.65864732 +1                         0.3500
  N    -2.73029100 +1   2.17486399 +1   3.02585937 +1                        -0.3205
  H    -3.61062131 +1   2.62149167 +1   3.21769146 +1                         0.3499
  N    -2.72015647 +1   1.59281192 +1  -3.42660178 +1                        -0.3205
  H    -3.60519017 +1   1.55548241 +1  -3.90257867 +1                         0.3499
  N    -2.79718734 +1  -3.70437407 +1   0.30869870 +1                        -0.3205
  H    -3.68834550 +1  -4.07875163 +1   0.58610026 +1                         0.3500
  C     3.28748795 +1   1.01115159 +1   0.90004779 +1                        -0.1296
  H     3.21843730 +1   0.65023515 +1   1.96209986 +1                         0.1984
  H     4.37015653 +1   1.18896493 +1   0.70389802 +1                         0.1799
  C     2.47611205 +1   2.25781072 +1   0.75602081 +1                         0.2927
  C     0.71035962 +1   3.51883053 +1   0.32770716 +1                         0.1516
  C    -0.52559342 +1   4.06507091 +1  -0.03957677 +1                        -0.1983
  H    -1.31821982 +1   3.43603737 +1  -0.42728821 +1                         0.1578
  C    -0.68105040 +1   5.43346676 +1   0.08251781 +1                        -0.1046
  H    -1.63248080 +1   5.89841370 +1  -0.20038589 +1                         0.1845
  C     0.35877843 +1   6.26659094 +1   0.55557124 +1                        -0.0980
  H     0.17305018 +1   7.34756747 +1   0.63191479 +1                         0.2058
  C     1.59245336 +1   5.75466550 +1   0.91259028 +1                        -0.1374
  H     2.39911255 +1   6.39862197 +1   1.27189621 +1                         0.2009
  C     1.75880129 +1   4.37184136 +1   0.78901571 +1                         0.0222
  C     3.28441364 +1   0.20670181 +1  -1.39638932 +1                        -0.1296
  H     4.36100251 +1  -0.07488886 +1  -1.45913775 +1                         0.1799
  H     3.23739786 +1   1.30815493 +1  -1.61420598 +1                         0.1982
  C     2.45113647 +1  -0.52358812 +1  -2.39912934 +1                         0.2927
  C     0.65930059 +1  -1.48723723 +1  -3.26634256 +1                         0.1516
  C    -0.59044771 +1  -2.05260165 +1  -3.54795002 +1                        -0.1982
  H    -1.37766002 +1  -2.06030786 +1  -2.80324914 +1                         0.1579
  C    -0.76702357 +1  -2.62367700 +1  -4.79462950 +1                        -0.1046
  H    -1.72985302 +1  -3.08098083 +1  -5.05007575 +1                         0.1845
  C     0.26512598 +1  -2.64840120 +1  -5.76063331 +1                        -0.0980
  H     0.06234904 +1  -3.11535398 +1  -6.73513261 +1                         0.2058
  C     1.51209185 +1  -2.10955732 +1  -5.50337039 +1                        -0.1374
  H     2.31281245 +1  -2.13430182 +1  -6.24686059 +1                         0.2008
  C     1.69981630 +1  -1.53281417 +1  -4.24347623 +1                         0.0222
  C     3.26080453 +1  -1.37958542 +1   0.44805663 +1                        -0.1296
  H     3.19488508 +1  -2.11727411 +1  -0.39721345 +1                         0.1983
  H     4.34035168 +1  -1.31449382 +1   0.71769803 +1                         0.1799
  C     2.42402985 +1  -1.86769195 +1   1.58586879 +1                         0.2928
  C     1.66123212 +1  -2.94871335 +1   3.38423485 +1                         0.0221
  C     1.46385879 +1  -3.75005504 +1   4.51299187 +1                        -0.1374
  H     2.25383778 +1  -4.39871037 +1   4.89993482 +1                         0.2009
  C     0.22161047 +1  -3.67941300 +1   5.11574278 +1                        -0.0981
  H     0.01169755 +1  -4.28779864 +1   6.00716957 +1                         0.2058
  C    -0.79637478 +1  -2.83297931 +1   4.61940487 +1                        -0.1046
  H    -1.75563427 +1  -2.80688941 +1   5.14907101 +1                         0.1845
  C    -0.61024127 +1  -2.04009249 +1   3.50217330 +1                        -0.1983
  H    -1.38618436 +1  -1.37457836 +1   3.14259719 +1                         0.1579
  C     0.63463166 +1  -2.10306044 +1   2.86410183 +1                         0.1516
  C    -3.19011348 +1   1.23476255 +1   0.68323115 +1                        -0.1296
  H    -4.27199106 +1   1.12006769 +1   0.92550088 +1                         0.1799
  H    -3.11636067 +1   2.12491921 +1   0.00128903 +1                         0.1983
  C    -2.36294754 +1   1.48577278 +1   1.90221382 +1                         0.2927
  C    -0.58413291 +1   1.45912026 +1   3.21613792 +1                         0.1516
  C     0.65559068 +1   1.26845587 +1   3.83864204 +1                        -0.1982
  H     1.43473854 +1   0.68742654 +1   3.35939752 +1                         0.1579
  C     0.83224413 +1   1.82174231 +1   5.09328046 +1                        -0.1045
  H     1.78712131 +1   1.68897538 +1   5.61482376 +1                         0.1845
  C    -0.19011748 +1   2.55321089 +1   5.74047306 +1                        -0.0980
  H     0.01245354 +1   2.97110347 +1   6.73706428 +1                         0.2058
  C    -1.42750430 +1   2.74431576 +1   5.15409191 +1                        -0.1374
  H    -2.22082409 +1   3.30340262 +1   5.65658883 +1                         0.2008
  C    -1.61538002 +1   2.18503214 +1   3.88635355 +1                         0.0222
  C    -3.19954622 +1   0.04369109 +1  -1.43832748 +1                        -0.1296
  H    -4.27539765 +1   0.33470672 +1  -1.45253280 +1                         0.1799
  H    -3.15164794 +1  -0.99336608 +1  -1.86856946 +1                         0.1983
  C    -2.35793062 +1   0.95529071 +1  -2.27124708 +1                         0.2928
  C    -1.59248647 +1   2.30821989 +1  -3.87392572 +1                         0.0222
  C    -1.39547482 +1   3.12368763 +1  -4.99256571 +1                        -0.1373
  H    -2.19119551 +1   3.29822643 +1  -5.72119210 +1                         0.2009
  C    -0.14606508 +1   3.69963185 +1  -5.12953796 +1                        -0.0980
  H     0.06385984 +1   4.35071256 +1  -5.99031203 +1                         0.2058
  C     0.87959425 +1   3.48029264 +1  -4.18137431 +1                        -0.1046
  H     1.84476890 +1   3.97668452 +1  -4.33463968 +1                         0.1845
  C     0.69383954 +1   2.67295793 +1  -3.07448795 +1                        -0.1982
  H     1.47623258 +1   2.52970760 +1  -2.33852859 +1                         0.1578
  C    -0.55876394 +1   2.06673445 +1  -2.91859517 +1                         0.1516
  C    -3.22166115 +1  -1.19781338 +1   0.65403716 +1                        -0.1296
  H    -4.30212132 +1  -1.33265382 +1   0.41567245 +1                         0.1799
  H    -3.16406095 +1  -1.05257605 +1   1.76691582 +1                         0.1983
  C    -2.40783193 +1  -2.39295807 +1   0.27670801 +1                         0.2929
  C    -0.63731452 +1  -3.54805571 +1  -0.37325989 +1                         0.1516
  C     0.60229901 +1  -4.01321239 +1  -0.82914149 +1                        -0.1982
  H     1.39687183 +1  -3.32117180 +1  -1.08233968 +1                         0.1579
  C     0.75896445 +1  -5.37949805 +1  -0.97130475 +1                        -0.1046
  H     1.71327551 +1  -5.78126672 +1  -1.33089156 +1                         0.1845
  C    -0.28323146 +1  -6.28809710 +1  -0.67564921 +1                        -0.0981
  H    -0.09622218 +1  -7.36360336 +1  -0.80663150 +1                         0.2058
  C    -1.52069049 +1  -5.85448575 +1  -0.23727576 +1                        -0.1374
  H    -2.32927475 +1  -6.55551063 +1  -0.01536185 +1                         0.2008
  C    -1.68827875 +1  -4.47374071 +1  -0.09374565 +1                         0.0222
 
       1scf eps=78.4 gradients PRECISE AM1
 Glycine (gas phase geometry)
 Heat of Formation should be -110.27 kcal/mol
  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                     -0.0649
  C         1.51467729 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.2533
  N         1.43000286 +1  115.7214159 +1    0.0000000 +0    1    2    0      -0.3329
  O         1.36014689 +1  114.0123860 +1  179.9940221 +1    2    1    3      -0.3133
  O         1.23480271 +1  128.8726580 +1   -0.0077760 +1    2    1    3      -0.3703
  H         1.12822736 +1  107.2706152 +1  122.0955080 +1    1    2    3       0.1298
  H         1.12822694 +1  107.2711290 +1 -122.0962742 +1    1    2    3       0.1298
  H         1.00068501 +1  111.8777382 +1   61.6064651 +1    3    1    2       0.1622
  H         1.00068455 +1  111.8778609 +1  -61.6119617 +1    3    1    2       0.1622
  H         0.97175648 +1  109.7419957 +1  179.9997919 +1    4    2    1       0.2443
 
PRECISE gradients  AM1 eps=78.4 1scf
 Glycine (solution phase geometry)
 Heat of Formation should be -110.386 kcal/mol
  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                     -0.0795
  C         1.51404800 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.3011
  N         1.43117776 +1  115.8837769 +1    0.0000000 +0    1    2    0      -0.3675
  O         1.35509287 +1  114.1086992 +1 -176.5888498 +1    2    1    3      -0.3297
  O         1.24027487 +1  128.9219809 +1    3.6512743 +1    2    1    3      -0.4482
  H         1.12886593 +1  107.2386578 +1  122.4043676 +1    1    2    3       0.1461
  H         1.12959001 +1  106.7060615 +1 -121.7860975 +1    1    2    3       0.1469
  H         1.00195452 +1  111.6269926 +1   63.9008235 +1    3    1    2       0.1782
  H         1.00197383 +1  111.6061721 +1  -58.6859877 +1    3    1    2       0.1758
  H         0.97482127 +1  110.3856578 +1 -179.6024176 +1    4    2    1       0.2767
 
GRADIENTS AM1 CHARGE=1 symmetry 1scf eps=78.4
 Ammonium (gas phase geometry)
  Heat of Formation should be 67.34 kcal/mol and the gradient should be large.
  H         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.2735
  N         1.02530748 +1    0.0000000 +0    0.0000000 +0    1    0    0      -0.0941
  H         1.02530748 +0  109.4712210 +0    0.0000000 +0    2    1    0       0.2735
  H         1.02530748 +0  109.4712210 +0 -120.0000000 +0    2    1    3       0.2735
  H         1.02530748 +0  109.4712210 +0  120.0000000 +0    2    1    3       0.2735
 
   2  1    3    4    5
 
 GRADIENTS   EPS=78.4 AM1 CHARGE=1
 Ammonium (solution phase geometry)
 Heat of Formation should be 67.23 kcal/mol and the gradient should be small.
  H         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.2688
  N         1.01917844 +1    0.0000000 +0    0.0000000 +0    1    0    0      -0.0752
  H         1.01924268 +1  109.4703920 +1    0.0000000 +0    2    1    0       0.2687
  H         1.01923936 +1  109.4454276 +1 -120.0008291 +1    2    1    3       0.2688
  H         1.01908365 +1  109.4636822 +1  120.0116484 +1    2    1    3       0.2687
 
 force
  Methane
 Point group should be C3v because of isotopic substitution 
  H         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.1638
  C         1.08453772 +1    0.0000000 +0    0.0000000 +0    1    0    0      -0.6551
  D         1.08453772 +0  109.4712210 +0    0.0000000 +0    2    1    0       0.1638
  D         1.08453772 +0  109.4712210 +0 -120.0000000 +0    2    1    3       0.1638
  D         1.08453772 +0  109.4712210 +0  120.0000000 +0    2    1    3       0.1638
 
 DEP MNDO DEBUG HCORE MOLDAT 1SCF   GRADIENTS   PRECISE SYMMETRY
      METHANE  HEAT OF FORMATION (MNDO) =  -11.961
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0176
  C    1.10424775  1    0.0000000  0    0.0000000  0    1    0    0      0.0705
  H    1.10424765  0  109.4712210  0    0.0000000  0    2    1    0     -0.0176
  H    1.10424765  0  109.4712210  0 -120.0000000  0    2    1    3     -0.0176
  H    1.10424765  0  109.4712210  0  120.0000000  0    2    1    3     -0.0176

   2  1    3   4   5

 1SCF      GRADIENTS   AM1   SYMMETRY
        METHANE  HEAT OF FORMATION (AM1) =  -8.790

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0665
  C    1.11162909  1    0.0000000  0    0.0000000  0    1    0    0     -0.2659
  H    1.11162909  0  109.4712210  0    0.0000000  0    2    1    0      0.0665
  H    1.11162909  0  109.4712210  0 -120.0000000  0    2    1    3      0.0665
  H    1.11162909  0  109.4712210  0  120.0000000  0    2    1    3      0.0665

   2  1    3   4   5

  PM3   PRECISE SYMMETRY 1SCF        GRADIENTS
        METHANE  HEAT OF FORMATION (PM3) = -13.026

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0276
  C    1.08701794  1    0.0000000  0    0.0000000  0    1    0    0     -0.1104
  H    1.08701784  0  109.4712210  0    0.0000000  0    2    1    0      0.0276
  H    1.08701784  0  109.4712210  0 -120.0000000  0    2    1    3      0.0276
  H    1.08701784  0  109.4712210  0  120.0000000  0    2    1    3      0.0276

   2  1    3   4   5

 1SCF   MNDO GRADIENTS  PRECISE
  Lithium Hydride HEAT OF FORMATION (MNDO)= 23.205 Kcal/mol
 
 Li    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4382
  H    1.37616360  1    0.0000000  0    0.0000000  0    1    0    0     -0.4382

  PRECISE 1SCF  PM3 SYMMETRY  GRADIENTS
 Methyl lithium
  Methyl Lithium HEAT OF FORMATION (PM3) =  25.582
 Li    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3763
  C    1.92655799  1    0.0000000  0    0.0000000  0    1    0    0     -0.4829
  H    1.09519581  1  111.5304796  1    0.0000000  0    2    1    0      0.0355
  H    1.09519581  0  111.5304796  0  120.0000000  0    2    1    3      0.0355
  H    1.09519581  0  111.5304796  0 -120.0000000  0    2    1    3      0.0355

   3  1    4   5
   3  2    4   5

 1SCF      MNDO GRADIENTS     PRECISE
             BEO  HEAT OF FORMATION (MNDO)= 38.572
 
 Be    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4463
  O    1.33545702  1    0.0000000  0    0.0000000  0    1    0    0     -0.4463

 1SCF      GRADIENTS     PRECISE  PM3
              BEO  HEAT OF FORMATION (PM3)= 53.035
 
 Be    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.6262
  O    1.30396223  1    0.0000000  0    0.0000000  0    1    0    0     -0.6262

  1SCF    MNDO   GRADIENTS    PRECISE SYMMETRY
          BF3  HEAT OF FORMATION (MNDO) = -261.005
 
  B    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.5270
 XX    1.31604152  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  F    1.31604142  0   90.0000000  0  180.0000000  0    1    2    3     -0.1757
  F    1.31604142  0   90.0000000  0   60.0000000  0    1    2    3     -0.1757
  F    1.31604142  0   90.0000000  0  -60.0000000  0    1    2    3     -0.1757

   2  1    4   5   6

  1SCF    MNDO   GRADIENTS   PRECISE SYMMETRY
      METHANE  HEAT OF FORMATION (MNDO) =  -11.961                  
     (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.)
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0176
  C    1.10424775  1    0.0000000  0    0.0000000  0    1    0    0      0.0705
  H    1.10424765  0  109.4712210  0    0.0000000  0    2    1    0     -0.0176
  H    1.10424765  0  109.4712210  0 -120.0000000  0    2    1    3     -0.0176
  H    1.10424765  0  109.4712210  0  120.0000000  0    2    1    3     -0.0176

   2  1    3   4   5

 1SCF      GRADIENTS   AM1   SYMMETRY
        METHANE  HEAT OF FORMATION (AM1) =  -8.790                

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0665
  C    1.11162909  1    0.0000000  0    0.0000000  0    1    0    0     -0.2659
  H    1.11162909  0  109.4712210  0    0.0000000  0    2    1    0      0.0665
  H    1.11162909  0  109.4712210  0 -120.0000000  0    2    1    3      0.0665
  H    1.11162909  0  109.4712210  0  120.0000000  0    2    1    3      0.0665

   2  1    3   4   5

  PM3   PRECISE SYMMETRY 1SCF        GRADIENTS
        METHANE  HEAT OF FORMATION (PM3) = -13.026              

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0276
  C    1.08701794  1    0.0000000  0    0.0000000  0    1    0    0     -0.1104
  H    1.08701784  0  109.4712210  0    0.0000000  0    2    1    0      0.0276
  H    1.08701784  0  109.4712210  0 -120.0000000  0    2    1    3      0.0276
  H    1.08701784  0  109.4712210  0  120.0000000  0    2    1    3      0.0276

   2  1    3   4   5

 1SCF    MNDO  GRADIENTS  SYMMETRY   PRECISE
       AMMONIA  HEAT OF FORMATION (MNDO) =  -6.383
 
  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2268
 XX    1.00732817  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.00732817  0  113.4153935  1  180.0000000  0    1    2    3      0.0756
  H    1.00732817  0  113.4153935  0   60.0000000  0    1    2    3      0.0756
  H    1.00732817  0  113.4153935  0  -60.0000000  0    1    2    3      0.0756

   2  1    4   5   6
   4  2    5   6

 1SCF     GRADIENTS AM1  SYMMETRY   PRECISE
        AMMONIA  HEAT OF FORMATION (AM1) =  -7.294
 
  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3957
 XX    0.99785656  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    0.99785656  0  109.8535055  1  180.0000000  0    1    2    3      0.1319
  H    0.99785656  0  109.8534997  0   60.0000000  0    1    2    3      0.1319
  H    0.99785656  0  109.8534997  0  -60.0000000  0    1    2    3      0.1319

   2  1    4   5   6
   4  2    5   6

 1SCF     GRADIENTS PM3  SYMMETRY   PRECISE
         AMMONIA  HEAT OF FORMATION (PM3) = -3.074
 
  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0065
 XX    0.99948023  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    0.99948023  0  110.8656089  1  180.0000000  0    1    2    3     -0.0022
  H    0.99948023  0  110.8656089  0   60.0000000  0    1    2    3     -0.0022
  H    0.99948023  0  110.8656089  0  -60.0000000  0    1    2    3     -0.0022

   2  1    4   5   6
   4  2    5   6

  1SCF    MNDO   GRADIENTS   SYMMETRY PRECISE
  CARBON DIOXIDE HEAT OF FORMATION (MNDO)= -75.110
   
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2240
  C    1.18621858  1    0.0000000  0    0.0000000  0    1    0    0      0.4480
  O    1.18621848  0  180.0000000  0    0.0000000  0    2    1    0     -0.2240

   2  1    3

 1SCF      GRADIENTS AM1    SYMMETRY PRECISE
 CARBON DIOXIDE HEAT OF FORMATION (AM1) =  -79.861
 
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2057
  C    1.18937298  1    0.0000000  0    0.0000000  0    1    0    0      0.4115
  O    1.18937298  0  180.0000000  0    0.0000000  0    2    1    0     -0.2057

   2  1    3

 1SCF      GRADIENTS PM3   SYMMETRY PRECISE
  CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.068
  
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2589
  C    1.18062398  1    0.0000000  0    0.0000000  0    1    0    0      0.5177
  O    1.18062388  0  180.0000000  0    0.0000000  0    2    1    0     -0.2589

   2  1    3

 1SCF  GRADIENTS   MNDO SYMMETRY
          CF4  HEAT OF FORMATION (MNDO) = -214.224

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2039
  C    1.34696100  1    0.0000000  0    0.0000000  0    1    0    0      0.8157
  F    1.34696100  0  109.4712210  0    0.0000000  0    2    1    0     -0.2039
  F    1.34696100  0  109.4712210  0 -120.0000000  0    2    1    3     -0.2039
  F    1.34696100  0  109.4712210  0  120.0000000  0    2    1    3     -0.2039

   2  1    3   4   5

 1SCF      GRADIENTS   SYMMETRY   AM1
    CF4  HEAT OF FORMATION (AM1) =        -225.760

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1442
  C    1.35758601  1    0.0000000  0    0.0000000  0    1    0    0      0.5767
  F    1.35758601  0  109.4712210  0    0.0000000  0    2    1    0     -0.1442
  F    1.35758601  0  109.4712210  0 -120.0000000  0    2    1    3     -0.1442
  F    1.35758601  0  109.4712210  0  120.0000000  0    2    1    3     -0.1442

   2  1    3   4   5

 1SCF GRADIENTS PM3 SYMMETRY
           CF4  HEAT OF FORMATION (PM3) = -225.127
 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1148
  C    1.33676783  1    0.0000000  0    0.0000000  0    1    0    0      0.4592
  F    1.33676783  0  109.4712210  0    0.0000000  0    2    1    0     -0.1148
  F    1.33676783  0  109.4712210  0 -120.0000000  0    2    1    3     -0.1148
  F    1.33676783  0  109.4712210  0  120.0000000  0    2    1    3     -0.1148

   2  1    3   4   5

 1scf gradients PRECISE  MNDO SYMMETRY
         Na Me  HEAT OF FORMATION (PM3) =   96.504

 Na    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      1.0000
  C    2.63647743  1    0.0000000  0    0.0000000  0    1    0    0     -0.7862
  H    1.09329459  1  106.3016904  1    0.0000000  0    2    1    0     -0.0713
  H    1.09329459  0  106.3016904  0  120.0000000  0    2    1    3     -0.0713
  H    1.09329459  0  106.3016904  0 -120.0000000  0    2    1    3     -0.0713

   3  1    4   5
   3  2    4   5

 1SCF      GRADIENTS  PM3       SYMMETRY
         MgF2   HEAT OF FORMATION (PM3) = -160.686
 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3525
 Mg    1.76236683  1    0.0000000  0    0.0000000  0    1    0    0      0.7051
  F    1.76236683  0  110.2033751  1    0.0000000  0    2    1    0     -0.3525

   2  1    3

 1SCF   MNDO     GRADIENTS   PRECISE
  ALUMINUM FLUORIDE HEAT OF FORM'N (MNDO)= -83.566

 Al    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4020
  F    1.56025430  1    0.0000000  0    0.0000000  0    1    0    0     -0.4020

 1SCF      GRADIENTS   PRECISE   AM1
  ALUMINUM FLUORIDE HEAT OF FORM'N (AM1) = -77.874  

 Al    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3295
  F    1.55809556  1    0.0000000  0    0.0000000  0    1    0    0     -0.3295

 1SCF      GRADIENTS  PM3   PRECISE
  ALUMINUM FLUORIDE HEAT OF FORM'N (PM3) = -50.130
 
 Al    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2164
  F    1.65212011  1    0.0000000  0    0.0000000  0    1    0    0     -0.2164

open(1,2) 1SCF   MNDO     GRADIENTS  PRECISE
             SIH  HEAT OF FORMATION (MNDO)= 90.215

 Si    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4169
  H    1.37437054  1    0.0000000  0    0.0000000  0    1    0    0     -0.4169

 AM1   PRECISE 1SCF      GRADIENTS open(1,2)
       SiH HEAT OF FORMATION SHOULD BE      89.814 KCAL
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3067
 Si    1.45366137  1    0.0000000  0    0.0000000  0    1    0    0      0.3067

open(1,2)  1SCF      GRADIENTS PM3 PRECISE
             SIH  HEAT OF FORMATION (PM3) = 94.569
 
 Si    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2514
  H    1.50508837  1    0.0000000  0    0.0000000  0    1    0    0     -0.2514

 1SCF  GRADIENTS   MNDO    PRECISE SYMMETRY
          PH3  HEAT OF FORMATION (MNDO) =   +3.925

  P    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2681
 XX    1.33978195  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.33978195  0   59.1716810  1  180.0000000  0    1    2    3     -0.0894
  H    1.33978195  0   59.1716810  0   60.0000000  0    1    2    3     -0.0894
  H    1.33978195  0   59.1716810  0  -60.0000000  0    1    2    3     -0.0894

   2  1    4   5   6
   4  2    5   6

 AM1 1SCF  GRADIENTS     PRECISE SYMMETRY
          AM1  HEAT OF FORMATION (AM1) =   +10.185
 
  P    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0396
 XX    1.36329336  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.36329336  0   59.4499161  1  180.0000000  0    1    2    3      0.0132
  H    1.36329336  0   59.4499104  0   60.0000000  0    1    2    3      0.0132
  H    1.36329336  0   59.4499104  0  -60.0000000  0    1    2    3      0.0132

   2  1    4   5   6
   4  2    5   6

 1SCF  GRADIENTS PM3 PRECISE SYMMETRY
           PH3  HEAT OF FORMATION (PM3) =   +0.218 
 
  P    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4899
 XX    1.32392725  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.32392725  0   59.9226023  1  180.0000000  0    1    2    3     -0.1633
  H    1.32392725  0   59.9226023  0   60.0000000  0    1    2    3     -0.1633
  H    1.32392725  0   59.9226023  0  -60.0000000  0    1    2    3     -0.1633

   2  1    4   5   6
   4  2    5   6

 1SCF  GRADIENTS  MNDO   SYMMETRY
             H2S  HEAT OF FORMATION (MNDO) = 3.823
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0338
  S    1.29929081  1    0.0000000  0    0.0000000  0    1    0    0      0.0676
  H    1.29929081  0   98.0346240  1    0.0000000  0    2    1    0     -0.0338

   2  1    3

 1SCF     GRADIENTS   SYMMETRY AM1
             H2S  HEAT OF FORMATION (AM1) =  1.202
       
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0483
  S    1.32262586  1    0.0000000  0    0.0000000  0    1    0    0     -0.0966
  H    1.32262586  0   95.5009612  1    0.0000000  0    2    1    0      0.0483

   2  1    3

 1SCF     GRADIENTS PM3   SYMMETRY
             H2S  HEAT OF FORMATION (PM3) = -0.916   

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0161
  S    1.29038446  1    0.0000000  0    0.0000000  0    1    0    0      0.0323
  H    1.29038446  0   93.5129095  1    0.0000000  0    2    1    0     -0.0161

   2  1    3

  1SCF      GRADIENTS  MNDO    PRECISE
             HCl  HEAT OF FORMATION (MNDO)=-15.263
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1829
 Cl    1.34821295  1    0.0000000  0    0.0000000  0    1    0    0     -0.1829

 1SCF      GRADIENTS   AM1     PRECISE
             HCl  HEAT OF FORMATION (AM1)= -24.612
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1681
 Cl    1.28358520  1    0.0000000  0    0.0000000  0    1    0    0     -0.1681

 1SCF      GRADIENTS PM3    PRECISE
            HCl  HEAT OF FORMATION (PM3) = -20.468
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0970
 Cl    1.26757270  1    0.0000000  0    0.0000000  0    1    0    0     -0.0970

 1scf gradients  PRECISE  MNDO SYMMETRY
         K Me   HEAT OF FORMATION (MNDO)=   79.756

  K    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      1.0000
  C    2.62309436  1    0.0000000  0    0.0000000  0    1    0    0     -0.7865
  H    1.09326297  1  106.2854721  1    0.0000000  0    2    1    0     -0.0712
  H    1.09326297  0  106.2854721  0  120.0000000  0    2    1    3     -0.0712
  H    1.09326297  0  106.2854721  0 -120.0000000  0    2    1    3     -0.0712

   3  1    4   5
   3  2    4   5

 SYMMETRY 1SCF MNDO       GRADIENTS PRECISE
 Dimethylzinc  HEAT OF FORMATION (MNDO) =   19.846
 
 Zn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3698
  C    1.88393508  1    0.0000000  0    0.0000000  0    1    0    0     -0.1532
  C    1.88393508  0  180.0000000  0    0.0000000  0    1    2    0     -0.1532
  H    1.11057059  1  111.3193956  1    0.0000000  0    2    1    3     -0.0106
  H    1.11057059  0  111.3193956  0  120.0000000  0    3    1    4     -0.0106
  H    1.11057059  0  111.3193956  0  120.0000000  0    2    1    4     -0.0106
  H    1.11057059  0  111.3193956  0 -120.0000000  0    2    1    4     -0.0106
  H    1.11057059  0  111.3193956  0 -120.0000000  0    3    1    4     -0.0106
  H    1.11057059  0  111.3193956  0  120.0000000  0    3    1    8     -0.0106

   2  1    3
   4  1    5   6   7   8   9
   4  2    5   6   7   8   9

  SYMMETRY 1SCF AM1       GRADIENTS PRECISE
 Dimethylzinc  HEAT OF FORMATION (AM1) =    19.813
 
 Zn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.5041
  C    1.89915134  1    0.0000000  0    0.0000000  0    1    0    0     -0.5090
  C    1.89915134  0  180.0000000  0    0.0000000  0    1    2    0     -0.5090
  H    1.11451586  1  109.2223785  1    0.0000000  0    2    1    3      0.0857
  H    1.11451586  0  109.2223728  0  120.0000000  0    3    1    4      0.0857
  H    1.11451586  0  109.2223728  0  120.0000000  0    2    1    4      0.0857
  H    1.11451586  0  109.2223728  0 -120.0000000  0    2    1    4      0.0857
  H    1.11451586  0  109.2223728  0 -120.0000000  0    3    1    4      0.0857
  H    1.11451586  0  109.2223728  0  120.0000000  0    3    1    8      0.0857

   2  1    3
   4  1    5   6   7   8   9
   4  2    5   6   7   8   9

   PM3 1SCF     GRADIENTS SYMMETRY
          Zn(Me)2  HEAT OF FORMATION (PM3) = 8.188
   
 Zn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2463
  C    1.93748271  1    0.0000000  0    0.0000000  0    1    0    0     -0.3101
  C    1.93748271  0  180.0000000  0    0.0000000  0    1    2    0     -0.3101
  H    1.09526385  1  109.3819581  1    0.0000000  0    2    1    3      0.0623
  H    1.09526385  0  109.3819581  0  120.0000000  0    3    1    4      0.0623
  H    1.09526385  0  109.3819581  0  120.0000000  0    2    1    4      0.0623
  H    1.09526385  0  109.3819581  0 -120.0000000  0    2    1    4      0.0623
  H    1.09526385  0  109.3819581  0 -120.0000000  0    3    1    4      0.0623
  H    1.09526385  0  109.3819581  0  120.0000000  0    3    1    8      0.0623

   2  1    3
   4  1    5   6   7   8   9
   4  2    5   6   7   8   9

 1SCF      GRADIENTS  PM3       SYMMETRY
         GaCl3   HEAT OF FORMATION (PM3) = -79.654 

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3498
 Ga    1.89393359  1    0.0000000  0    0.0000000  0    1    0    0      1.0494
 Cl    1.89393359  0  119.9951462  1    0.0000000  0    2    1    0     -0.3498
 Cl    1.89393359  0  119.9951462  0 -179.9947259  1    2    1    3     -0.3498

   2  1    3   4
   3  2    4

open(1,2)  1SCF    MNDO    GRADIENTS PRECISE
  GERMANIUM FLUORIDE HEAT OF FORM'N (MNDO)=-16.354
 
 Ge    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.5274
  F    1.70390552  1    0.0000000  0    0.0000000  0    1    0    0     -0.5274

open(1,2)     AM1 1SCF   GRADIENTS PRECISE
  GERMANIUM FLUORIDE HEAT OF FORM'N (AM1)= -19.724
 
 Ge    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4169
  F    1.65682547  1    0.0000000  0    0.0000000  0    1    0    0     -0.4169

open(3,2)     PM3 1SCF   GRADIENTS PRECISE
 GERMANIUM FLUORIDE HEAT OF FORM'N (PM3)=   -3.339
 
 Ge    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2058
  F    1.71100805  1    0.0000000  0    0.0000000  0    1    0    0     -0.2058

 1scf     GRADIENTS AM1   SYMMETRY
             AsH3 HEAT OF FORMATION (AM1) = 3.008
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1292
 As    1.51892103  1    0.0000000  0    0.0000000  0    1    0    0      0.3877
  H    1.51892103  0   93.1800361  1    0.0000000  0    2    1    0     -0.1292
  H    1.51892103  0   93.1800361  0   93.3700855  1    2    1    3     -0.1292
 
   2  1    3   4
   3  2    4

 1SCF     GRADIENTS PM3   SYMMETRY
             AsH3 HEAT OF FORMATION (PM3) = 12.674
       
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1231
 As    1.52029753  1    0.0000000  0    0.0000000  0    1    0    0      0.3692
  H    1.52029753  0   94.2310997  1    0.0000000  0    2    1    0     -0.1231
  H    1.52029753  0   94.2310997  0   94.5691785  1    2    1    3     -0.1231

   2  1    3   4
   3  2    4

     SCFCRT=1.D-11 1scf   GRADIENTS AM1   SYMMETRY
           SeCl2 HEAT OF FORMATION (AM1) = -42.202
 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2463
 Se    2.06615100  1    0.0000000  0    0.0000000  0    1    0    0      0.4927
 Cl    2.06615100  0  102.5999135  1    0.0000000  0    2    1    0     -0.2463
 
   2  1    3

     SCFCRT=1.D-11 1SCF   GRADIENTS PM3   SYMMETRY
           SeCl2 HEAT OF FORMATION (PM3) = -38.022
     
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0491
 Se    2.16381593  1    0.0000000  0    0.0000000  0    1    0    0      0.0982
 Cl    2.16381593  0   99.6794427  1    0.0000000  0    2    1    0     -0.0491

   2  1    3

 1SCF      GRADIENTS    MNDO   PRECISE
               HBr  HEAT OF FORMATION (MNDO)=3.638
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1082
 Br    1.43964025  1    0.0000000  0    0.0000000  0    1    0    0     -0.1082

 1SCF      GRADIENTS   AM1     PRECISE
             HBr  HEAT OF FORMATION (AM1)= -10.506
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0871
 Br    1.42111643  1    0.0000000  0    0.0000000  0    1    0    0     -0.0871

 1SCF      GRADIENTS PM3      PRECISE
              HBr  HEAT OF FORMATION (PM3) = 5.307
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1235
 Br    1.47071078  1    0.0000000  0    0.0000000  0    1    0    0     -0.1235

 1SCF     GRADIENTS PM3   SYMMETRY
            CdCl2 HEAT OF FORMATION (PM3) =-48.597

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.6788
 Cd    2.22528115  1    0.0000000  0    0.0000000  0    1    0    0      1.3577
 Cl    2.22528115  0  179.9984315  1    0.0000000  0    2    1    0     -0.6788

   2  1    3

 1SCF     GRADIENTS PM3   SYMMETRY
           InCl3 HEAT OF FORMATION (PM3) = -72.786

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0100
 In    2.28130750  1    0.0000000  0    0.0000000  0    1    0    0      0.0301
 Cl    2.28130750  0  119.9972802  1    0.0000000  0    2    1    0     -0.0100
 Cl    2.28130750  0  119.9972802  0  179.9978196  1    2    1    3     -0.0100

   2  1    3   4
   3  2    4

open(1,2)  1SCF     MNDO    GRADIENTS PRECISE
            SNF  HEAT OF FORMATION (MNDO)= -20.380

 Sn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4676
  F    1.86310780  1    0.0000000  0    0.0000000  0    1    0    0     -0.4676

open(1,2)      PM3 1SCF   GRADIENTS PRECISE
            SNF  HEAT OF FORMATION (PM3)=  -17.444

 Sn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3758
  F    1.92771756  1    0.0000000  0    0.0000000  0    1    0    0     -0.3758

 1SCF     GRADIENTS AM1   SYMMETRY
           SbCl3 HEAT OF FORMATION (AM1) = -74.795
 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.4085
 Sb    2.30746248  1    0.0000000  0    0.0000000  0    1    0    0      1.2255
 Cl    2.30746248  0   97.5400170  1    0.0000000  0    2    1    0     -0.4085
 Cl    2.30746248  0   97.5400170  0  -98.6827976  1    2    1    3     -0.4085
 
   2  1    3   4
   3  2    4
 
 1SCF     GRADIENTS PM3   SYMMETRY
           SbCl3 HEAT OF FORMATION (PM3) = -72.452
 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3000
 Sb    2.32027585  1    0.0000000  0    0.0000000  0    1    0    0      0.8998
 Cl    2.32027585  0   97.0243431  1    0.0000000  0    2    1    0     -0.2999
 Cl    2.32027585  0   97.0243431  0  -97.9990812  1    2    1    3     -0.2999

   2  1    3   4
   3  2    4

  1scf    GRADIENTS AM1   SYMMETRY
             TeH2 HEAT OF FORMATION (AM1) = 12.558
 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0857
 Te    1.65296948  1    0.0000000  0    0.0000000  0    1    0    0      0.1714
  H    1.65296948  0   92.1734124  1    0.0000000  0    2    1    0     -0.0857
 
   2  1    3

 1SCF     GRADIENTS PM3   SYMMETRY
             TeH2 HEAT OF FORMATION (PM3) = 23.760

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0634
 Te    1.67529464  1    0.0000000  0    0.0000000  0    1    0    0      0.1268
  H    1.67529464  0   88.2992985  1    0.0000000  0    2    1    0     -0.0634

   2  1    3

 1SCF     GRADIENTS     MNDO   PRECISE
             ICL  HEAT OF FORMATION (MNDO)= -6.888
 
  I    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2144
 Cl    2.26157576  1    0.0000000  0    0.0000000  0    1    0    0     -0.2144

   AM1 PRECISE 1SCF      GRADIENTS
             ICL  HEAT OF FORMATION (AM1) = -4.606

  I    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1738
 Cl    2.21849185  1    0.0000000  0    0.0000000  0    1    0    0     -0.1738

 PM3 1SCF PRECISE              GRADIENTS
             ICL  HEAT OF FORMATION (PM3) = 10.776

  I    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0116
 Cl    2.19170235  1    0.0000000  0    0.0000000  0    1    0    0     -0.0116

 1SCF   MNDO    GRADIENTS
           HgCl2 HEAT OF FORMATION (MND0)= -36.941
 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3154
 Hg    2.26748580  1    0.0000000  0    0.0000000  0    1    0    0      0.6307
 Cl    2.26748605  1  179.9987366  1    0.0000000  0    2    1    0     -0.3154

 1SCF     GRADIENTS AM1
           HgCl2 HEAT OF FORMATION (AM1)=  -44.842

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3226
 Hg    2.23888688  1    0.0000000  0    0.0000000  0    1    0    0      0.6452
 Cl    2.23888663  1  179.9977429  1    0.0000000  0    2    1    0     -0.3226

 1SCF      GRADIENTS PM3
           HgCl2 HEAT OF FORMATION (PM3) = -32.665

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3439
 Hg    2.24467548  1    0.0000000  0    0.0000000  0    1    0    0      0.6879
 Cl    2.24467608  1  179.9984266  1    0.0000000  0    2    1    0     -0.3439

                   1SCF  GRADIENTS PM3
           TlCl HEAT OF FORMATION (PM3) = -13.428

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3672
 Tl    2.48915076  1    0.0000000  0    0.0000000  0    1    0    0      0.3672

 PRECISE 1SCF OPEN(1,2)   MNDO       GRADIENTS
            PBF  HEAT OF FORMATION (MNDO)= -22.540
 
 Pb    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4818
  F    1.99532548  1    0.0000000  0    0.0000000  0    1    0    0     -0.4818

 PRECISE   PM3 1SCF  OPEN(1,2)     GRADIENTS
            PBF  HEAT OF FORMATION (PM3)=  -20.958

 Pb    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3959
  F    2.02760959  1    0.0000000  0    0.0000000  0    1    0    0     -0.3959

 1SCF     GRADIENTS PM3   SYMMETRY
            BiCl3 HEAT OF FORMATION (PM3) =-42.628
 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3177
 Bi    2.41956778  1    0.0000000  0    0.0000000  0    1    0    0      0.9530
 Cl    2.41956778  0   99.9327771  1    0.0000000  0    2    1    0     -0.3177
 Cl    2.41956778  0   99.9327771  0 -102.0275944  1    2    1    3     -0.3177

   2  1    3   4
   3  2    4

  1scf  gradients MNDOD

  NaF      HEAT OF FORMATION SHOULD BE     -68.457 KCAL 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.5759
 Na    1.87755975  1    0.0000000  0    0.0000000  0    1    0    0      0.5759

1scf   MNDOD SYMMETRY  GRADIENTS

  MgF2     HEAT OF FORMATION SHOULD BE    -160.328 KCAL 
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 Mg    1.00000000  0    0.0000000  0    0.0000000  0    1    0    0      1.1302
  F    1.75114000  1   90.0195900  1    0.0000000  0    2    1    0     -0.5651
  F    1.75114000  0   90.0195900  0  180.0000000  0    2    1    3     -0.5651

   3  1    4
   3  2    4

 MNDOD SYMMETRY  1SCF GRADIENTS

  AlF2     HEAT OF FORMATION SHOULD BE    -291.8839 KCAL 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2885
 Al    1.72387569  1    0.0000000  0    0.0000000  0    1    0    0      0.8654
  F    1.72387569  0  120.0000000  0    0.0000000  0    2    1    0     -0.2885
  F    1.72387569  0  120.0000000  0  180.0000000  0    2    1    3     -0.2885

   2  1    3
   3  2    4
   2  1    4

 MNDOD SYMMETRY  1SCF GRADIENTS

  SiCl4    HEAT OF FORMATION SHOULD BE    -153.9177 KCAL 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0816
 Si    2.05117919  1    0.0000000  0    0.0000000  0    1    0    0      0.3263
 Cl    2.05117919  0  109.4712200  0    0.0000000  0    2    1    0     -0.0816
 Cl    2.05117919  0  109.4712200  0  120.0000000  0    2    1    3     -0.0816
 Cl    2.05117919  0  109.4712200  0 -120.0000000  0    2    1    3     -0.0816

   2  1    3   4   5                                                            

 MNDOD SYMMETRY 1SCF GRADIENTS
 
  PCl5     HEAT OF FORMATION SHOULD BE     -90.65777 KCAL 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3059
  P    2.16310832  1    0.0000000  0    0.0000000  0    1    0    0      0.8046
 Cl    2.03044619  1   90.0000000  0    0.0000000  0    2    1    0     -0.0642
 Cl    2.03044619  0   90.0000000  0  120.0000000  0    2    1    3     -0.0642
 Cl    2.03044619  0   90.0000000  0 -120.0000000  0    2    1    3     -0.0642
 Cl    2.16310832  0   90.0000000  0  180.0000000  0    2    3    1     -0.3059
 
   2  1    6
   3  1    4   5
 
 MNDOD 1SCF GRADIENTS

  H2SO4    HEAT OF FORMATION SHOULD BE    -181.9112  KCAL 
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.6768
  S    1.64104251  1    0.0000000  0    0.0000000  0    1    0    0      2.3393
  O    1.48588576  1  108.7318060  1    0.0000000  0    2    1    0     -0.8004
  O    1.64103472  1   98.6892678  1  111.9564107  1    2    1    3     -0.6727
  O    1.48586062  1  107.5484981  1 -135.1124827  1    2    1    3     -0.8004
  H    0.94525025  1  132.3701473  1  -23.8860204  1    1    2    3      0.3063
  H    0.94569459  1  131.4914156  1  -23.9385360  1    4    2    5      0.3047

 MNDOD SYMMETRY 1SCF GRADIENTS

  CHCl3    HEAT OF FORMATION SHOULD BE     -29.1223  KCAL 
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1029
  C    1.12338177  1    0.0000000  0    0.0000000  0    1    0    0      0.1146
 Cl    1.78164288  1  109.5363084  1    0.0000000  0    2    1    0     -0.0725
 Cl    1.78164288  0  109.5363084  0  120.0000000  0    2    1    3     -0.0725
 Cl    1.78164288  0  109.5363084  0 -120.0000000  0    2    1    3     -0.0725

   3  1    4   5                                                                
   3  2    4   5

 MNDOD SYMMETRY 1SCF GRADIENTS

  BrF3     HEAT OF FORMATION SHOULD BE     -59.6202  KCAL 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3359
 Br    1.77231438  1    0.0000000  0    0.0000000  0    1    0    0      1.3781
  F    1.82418261  1   83.2590693  1    0.0000000  0    2    1    0     -0.5211
  F    1.82418261  0   83.2590693  0  180.0000000  0    2    1    3     -0.5211

   3  1    4
   3  2    4

 MNDOD SYMMETRY 1SCF GRADIENTS

  CH3I     HEAT OF FORMATION SHOULD BE       4.5895  KCAL 
  I    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0540
  C    2.08356718  1    0.0000000  0    0.0000000  0    1    0    0     -0.0365
  H    1.10494811  1  109.0287220  1    0.0000000  0    2    1    0      0.0302
  H    1.10494811  0  109.0287220  0  120.0000000  0    2    1    3      0.0302
  H    1.10494811  0  109.0287220  0 -120.0000000  0    2    1    3      0.0302

   3  1    4   5                                                                
   3  2    4   5

 MNDOD SYMMETRY 1SCF GRADIENTS

 Zn(CH3)2  HEAT OF FORMATION SHOULD BE       8.5664  KCAL 
 Zn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1900
  C    1.90185006  1    0.0000000  0    0.0000000  0    1    0    0     -0.0670
  H    1.11069689  1  111.4365670  1    0.0000000  0    2    1    0     -0.0093
  H    1.11069689  0  111.4365670  0  120.0000000  0    2    1    3     -0.0093
  H    1.11069689  0  111.4365670  0 -120.0000000  0    2    1    3     -0.0093
 XX    1.00000000  0   90.0000000  0    0.0000000  0    1    2    3
  C    1.90185006  0   90.0000000  0  180.0000000  0    1    6    2     -0.0670
  H    1.11069689  0  111.4365670  0    0.0000000  0    7    1    6     -0.0093
  H    1.11069689  0  111.4365670  0  120.0000000  0    7    1    6     -0.0093
  H    1.11069689  0  111.4365670  0 -120.0000000  0    7    1    6     -0.0093

   2  1    7                                                                    
   3  1    4   5
   3  2    4   5
   3  1    8   9  10
   3  2    8   9  10

 MNDOD SYMMETRY 1SCF GRADIENTS

 CdF2      HEAT OF FORMATION SHOULD BE     -88.1093  KCAL 
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.4617
 Cd    1.91945428  1    0.0000000  0    0.0000000  0    1    0    0      0.9233
  F    1.91945428  0  180.0000000  0    0.0000000  0    2    1    0     -0.4617

   2  1    3

 MNDOD SYMMETRY 1SCF GRADIENTS

 HgCl2     HEAT OF FORMATION SHOULD BE     -35.4496  KCAL 
 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0792
 Hg    2.31858264  1    0.0000000  0    0.0000000  0    1    0    0      0.1584
 Cl    2.31858264  0  180.0000000  0    0.0000000  0    2    1    0     -0.0792

   2  1    3

    dernvo open(3,2) 1scf gradients MNDOD
  To show that the analytical gradients calculation using MNDO-d is valid
   CALCULATED HEAT OF FORMATION SHOULD BE = 21.52354 and GRADIENT less than 0.1
  O    
 Cl    1.520225  1 

  1SCF   T=25M GRADIENTS       MNDO      PULAY PRECISE
   DOUBLET RHF ETHYL RADICAL
   CALCULATED HEAT OF FORMATION SHOULD BE = 10.536
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1385
  C    1.47916326  1    0.0000000  0    0.0000000  0    1    0    0      0.0558
  H    1.10941574  1  111.4945902  1    0.0000000  0    2    1    0     -0.0028
  H    1.10943043  1  111.5759569  1  120.2851124  1    2    1    3     -0.0030
  H    1.10966258  1  110.0681288  1 -119.8474303  1    2    1    3      0.0005
  H    1.08185846  1  121.3294134  1   31.7835772  1    1    2    3      0.0439
  H    1.08181448  1  121.3867405  1 -149.0007768  1    1    2    3      0.0440

  SCFCRT=1.D-11 1scf   PRECISE GRADIENTS  MNDO    PULAY BIRADICAL SYMMETRY
    BIRADICAL FORM OF ETHYLENE
   CALCULATED HEAT OF FORMATION SHOULD BE = 45.125
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1003
  C    1.44116563  1    0.0000000  0    0.0000000  0    1    0    0     -0.1003
  H    1.08153968  1  120.9393512  1    0.0000000  0    2    1    0      0.0501
  H    1.08153968  0  120.9393512  0  180.0000000  0    2    1    3      0.0501
  H    1.08153968  0  120.9393512  0   90.0000000  0    1    2    3      0.0501
  H    1.08153968  0  120.9393512  0  -90.0000000  0    1    2    3      0.0501

   3  1    4   5   6
   3  2    4   5   6

 MECI DEBUG   1SCF    PULAY EXCITED SYMMETRY MNDO 
   EXCITED SINGLET STATE OF D2D ETHYLENE
  CALCULATED HEAT OF FORMATION SHOULD BE = 106.623
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0925
  C    1.32979551  1    0.0000000  0    0.0000000  0    1    0    0     -0.0925
  H    1.10034243  1  125.3888066  1    0.0000000  0    2    1    0      0.0463
  H    1.10034243  0  125.3888066  0  180.0000000  0    2    1    3      0.0463
  H    1.10034243  0  125.3888066  0   90.0000000  0    1    2    3      0.0463
  H    1.10034243  0  125.3888066  0  -90.0000000  0    1    2    3      0.0463

   3  1    4   5   6
   3  2    4   5   6

 GRADIENTS PULAY TRIPLET SYMMETRY   NOANCI MNDO  SCFCRT=1.D-9 1scf OPEN(2,2)
    RHF TRIPLET FORM OF D2D ETHYLENE
   CALCULATED HEAT OF FORMATION SHOULD BE = 45.114
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1003
  C    1.44110895  1    0.0000000  0    0.0000000  0    1    0    0     -0.1003
  H    1.08150310  1  120.9338614  1    0.0000000  0    2    1    0      0.0502
  H    1.08150310  0  120.9338614  0  180.0000000  0    2    1    3      0.0502
  H    1.08150310  0  120.9338614  0   90.0000000  0    1    2    3      0.0502
  H    1.08150310  0  120.9338614  0  -90.0000000  0    1    2    3      0.0502

   3  1    4   5   6
   3  2    4   5   6

  1SCF  GRADIENTS      PULAY UHF SYMMETRY MNDO 
   UHF SINGLET FORM OF D2D ETHYLENE
   CALCULATED HEAT OF FORMATION SHOULD BE = 39.703
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0984
  C    1.43372118  1    0.0000000  0    0.0000000  0    1    0    0     -0.0984
  H    1.08453093  1  121.3946494  1    0.0000000  0    2    1    0      0.0492
  H    1.08453093  0  121.3946494  0  180.0000000  0    2    1    3      0.0492
  H    1.08453093  0  121.3946494  0   90.0000000  0    1    2    3      0.0492
  H    1.08453093  0  121.3946494  0  -90.0000000  0    1    2    3      0.0492

   3  1    4   5   6
   3  2    4   5   6

 1SCF  GRADIENTS     UHF HYPERFINE MNDO 
  UHF DOUBLET CALCULATION OF ETHYL RADICAL
  CALCULATED HEAT OF FORMATION SHOULD BE =  10.521
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1337
  C    1.47580604  1    0.0000000  0    0.0000000  0    1    0    0      0.0516
  H    1.11089130  1  111.2727724  1    0.0000000  0    2    1    0     -0.0017
  H    1.10961065  1  111.9326306  1  120.6493095  1    2    1    3     -0.0035
  H    1.11234187  1  110.5434487  1 -119.3614705  1    2    1    3     -0.0001
  H    1.08270004  1  121.1715563  1   44.9511340  1    1    2    3      0.0432
  H    1.08230455  1  121.6685919  1 -135.7037191  1    1    2    3      0.0442

 1SCF  GRADIENTS   TRIPLET     PULAY UHF MNDO  SYMMETRY 
  UHF TRIPLET FORM OF D2D ETHYLENE
   CALCULATED HEAT OF FORMATION SHOULD BE = 41.647
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1000
  C    1.43657616  1    0.0000000  0    0.0000000  0    1    0    0     -0.1000
  H    1.08353204  1  121.2408177  1    0.0000000  0    2    1    0      0.0500
  H    1.08353204  0  121.2408177  0  180.0000000  0    2    1    3      0.0500
  H    1.08353204  0  121.2408177  0   90.0000000  0    1    2    3      0.0500
  H    1.08353204  0  121.2408177  0  -90.0000000  0    1    2    3      0.0500

   3  1    4   5   6
   3  2    4   5   6

  MMOK 1SCF  GRADIENTS MNDO 
  Formamide
            HEAT OF FORMATION SHOULD BE    -39.418 KCAL
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1889
  N    0.99452285  1    0.0000000  0    0.0000000  0    1    0    0     -0.4302
  H    0.99229825  1  115.6823707  1    0.0000000  0    2    1    0      0.1797
  C    1.38894096  1  123.0684643  1 -179.9551580  1    2    1    3      0.3754
  O    1.22699489  1  120.9178501  1   -0.0235007  1    4    2    1     -0.3704
  H    1.10817573  1  114.5054199  1  179.9817291  1    4    2    1      0.0565

   NOMM 1SCF  GRADIENTS PM3
  Formamide
            HEAT OF FORMATION SHOULD BE    -41.855  KCAL
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0600
  N    0.99632619  1    0.0000000  0    0.0000000  0    1    0    0     -0.0312
  H    0.99418697  1  113.0117170  1    0.0000000  0    2    1    0      0.0462
  C    1.41291448  1  116.5579180  1  135.6556446  1    2    1    3      0.2141
  O    1.21654750  1  118.5020991  1   16.9600794  1    4    2    1     -0.3693
  H    1.10206425  1  117.7853952  1 -167.6640275  1    4    2    1      0.0803

 1SCF  GRADIENTS  OPEN(1,1)  MNDO SYMMETRY ESR 
 Methyl radical
              HEAT OF FORMATION SHOULD BE = 25.785 KCAL
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0901
 XX    1.07786582  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.07786582  0   90.0018075  1  180.0000000  0    1    2    3      0.0300
  H    1.07786582  0   90.0018075  0   60.0000000  0    1    2    3      0.0300
  H    1.07786582  0   90.0018075  0  -60.0000000  0    1    2    3      0.0300

   2  1    4   5
   4  2    5   6

 OPEN(2,2) MECI PRECISE GRADIENTS    MNDO   ROOT=2 SINGLET SYMMETRY T=25M 1scf        
    BIRADICAL FORM OF ETHYLENE
              HEAT OF FORMATION SHOULD BE = 106.623 KCAL
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0925
  C    1.32980346  1    0.0000000  0    0.0000000  0    1    0    0     -0.0925
  H    1.10036446  1  125.3908248  1    0.0000000  0    2    1    0      0.0463
  H    1.10036446  0  125.3908248  0 -179.9992588  1    2    1    3      0.0463
  H    1.10036446  0  125.3908248  0   89.9994220  0    1    2    3      0.0463
  H    1.10036446  0  125.3908248  0  -90.0006820  0    1    2    3      0.0463

   3  1    4   5   6
   3  2    4   5   6

   SCFCRT=1.D-9  PRECISE GRADIENTS OPEN(2,2)  MNDO TRIPLET SYMMETRY 1scf MECI
    BIRADICAL FORM OF ETHYLENE
   CALCULATED HEAT OF FORMATION SHOULD BE = 45.114
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1003
  C    1.44113119  1    0.0000000  0    0.0000000  0    1    0    0     -0.1003
  H    1.08149084  1  120.9310025  1    0.0000000  0    2    1    0      0.0502
  H    1.08149084  0  120.9310025  0  180.0000000  0    2    1    3      0.0502
  H    1.08149084  0  120.9310025  0   90.0000000  0    1    2    3      0.0502
  H    1.08149084  0  120.9310025  0  -90.0000000  0    1    2    3      0.0502

   3  1    4   5   6
   3  2    4   5   6

 SYMMETRY 1SCF  GRADIENTS MNDO 
 Formaldehyde, for Demonstration Purposes
               HEAT OF FORMATION SHOULD BE -32.904 KCAL
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2902
  C    1.21650796  1    0.0000000  0    0.0000000  0    1    0    0      0.2922
  H    1.10614907  1  123.5104084  1    0.0000000  0    2    1    0     -0.0010
  H    1.10614907  0  123.5104084  0 -179.9999940  0    2    1    3     -0.0010

   3  1    4
   3  2    4

    MNDO 
Methane,       HEAT of formation should be -11.961 Kcal 
Cartesian coordinates, internal coordinate calculation
C 0 0 0 0 0 0
h 0.7 1 0.7 1 0.7 1
h 0.7 1 -.7 1 -.7 1
h -.7 1 0.7 1 -.7 1
h -.7 1 -.7 1 0.7 1

 symmetry MNDO 
Methane,       HEAT of formation should be -11.961 Kcal 
Cartesian coordinates, Cartesian coordinate calculation 
C 0 0 0 0 0 0
h 0.7 1 0.7 0 0.7 0
h 0.7 0 -.7 0 -.7 0
h -.7 0 0.7 0 -.7 0
h -.7 0 -.7 0 0.7 0

2 1 3 
2 4 4 5
2 9 2 5
2 12 3 4
2 14 2 4
2 17 3 5

 symmetry   MNDO 
 Formaldehyde  HEAT of formation should be -32.904
Internal coordinates, internal coordinate calculation                        
  O   
  C    1.2  1   
  H    1.1  1    123.  1   0 0 2 1
  H    1.1  0    123.  0    180.  0    2    1    3  

 3 1 4
 3 2 4

 xyz        MNDO 
 Formaldehyde  HEAT of formation should be -32.904
Internal coordinates, Cartesian coordinate calculation                       
  O   
  C    1.2  1   
  H    1.1  1    120  1  0  0 2 1 
  H    1.1  1    120  1    180.  1    2    1    3  

 AIGIN MNDO 
 Formaldehyde  HEAT of formation should be -32.904
Gaussian coordinates, internal coordinate calculation
  O  
  C     1   r21         
  H     2   r32            1   a321        
  H     2   r32            1   a321           3  180.000000      0

   r21            1.200000
   r32            1.100000
   a321         123.000000

CYCLES=1  SYMMETRY  MNDO                           
   GEOMETRY OPTIMIZATION OF C2H4 USING DFP

   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

  t=1h   RESTART SYMMETRY MNDO                            
   GEOMETRY OPTIMIZATION OF C2H4 USING DFP
          FINAL HEAT OF FORMATION SHOULD BE 15.380 KCAL IN 8 SCF'S
   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

   CYCLES=4   NLLSQ  SYMMETRY   MNDO                          
   GRADIENT MINIMIZATION OF C2H4 USING NLLSQ

   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

  t=1d   RESTART  NLLSQ  SYMMETRY     MNDO                        
   GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
          FINAL HEAT OF FORMATION SHOULD BE 15.380 KCAL
   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

   CYCLES=1    SIGMA SYMMETRY               MNDO              
   GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
  (SHOULD TAKE ABOUT 12 SCF CALCULATIONS)
   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

   RESTART SIGMA SYMMETRY t=60m                   MNDO         
   GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
          FINAL HEAT OF FORMATION SHOULD BE 15.380 KCAL 12 SCF CALC'NS
   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0920
   C    1.300000  1    0.000000  0    0.000000  0   1  0  0      -0.0930
   H    1.100000  1  120.000000  1    0.000000  0   2  1  0       0.0462
   H    1.100000  0  120.000000  0  180.000000  0   2  1  3       0.0462
   H    1.100000  0  120.000000  0    0.000000  0   1  2  3       0.0461
   H    1.100000  0  120.000000  0  180.000000  0   1  2  3       0.0465
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   3,   1,   4,
   3,   1,   5,
   3,   1,   6,
   3,   2,   4,
   3,   2,   5,
   3,   2,   6,

  CYCLES=50 IRC=1 DRC   KINETIC=10 MNDO 
  DRC/IRC STARTING FROM INITIAL GEOMETRY  
                                                                                
   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0902
   H    1.078283  1    0.000000  0    0.000000  0   1  0  0       0.0302
   H    1.078224  1  120.066593  1    0.000000  0   1  2  0       0.0301
   H    1.078207  1  120.000000  0  180.000000  0   1  2  3       0.0300
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
*
* The next test was deleted because the previous calculation does not produce a restart file
*
*  RESTART DRC CYCLES=50 MNDO 
*  DRC/IRC STARTING FROM INITIAL GEOMETRY  
*                                                                                
*   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0902
*   H    1.078283  1    0.000000  0    0.000000  0   1  0  0       0.0302
*   H    1.078224  1  120.066593  1    0.000000  0   1  2  0       0.0301
*   H    1.078207  1  120.000000  0  180.000000  0   1  2  3       0.0300
*   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
 cycles=10 drc=10  AM1 IRC=-1 NOXYZ  GRAPH GEO-OK LARGE=1 X-PRIO=0.3
From transition state between HCN and HNC, moving to one of these species

  C     0.0000000  0    0.0000000  0    0.0000000  0    0    0    0
  N     1.2165000  0    0.0000000  0    0.0000000  0    1    0    0
  H     1.2978741  0   67.5370229  0    0.0000000  0    1    2    0

drc=10  AM1 IRC=1 NOXYZ  cycles=10  GRAPH GEO-OK LARGE=1 X-PRIO=0.3
From transition state between HCN and HNC, moving to the other species

  C     0.0000000  0    0.0000000  0    0.0000000  0    0    0    0
  N     1.2165000  0    0.0000000  0    0.0000000  0    1    0    0
  H     1.2978741  0   67.5370229  0    0.0000000  0    1    2    0

  FORCE MNDO 
      TEST FOR FORCE CALCULATION
  ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210 1214 1490 2114 3255 3301
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0010
  C    1.10613015  1    0.0000000  0    0.0000000  0    1    0    0      0.2922
  H    1.10613023  1  112.9731733  1    0.0000000  0    2    1    0     -0.0010
  O    1.21650729  1  123.5134476  1  179.9998638  1    2    1    3     -0.2902

  CYCLES=6    MNDO FORCE  NOXYZ SYMMETRY                   
   FORCE CALCULATION OF FORMALDEHYDE
 This job should run out of time before it is complete
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
  H    1.00000000  0    0.0000000  0    0.0000000  0    1    0    0     -0.0010
  C    1.10613016  1  180.0000000  0    0.0000000  0    2    1    0      0.2922
  H    1.10613016  0  112.9731758  1  180.0000000  0    3    2    1     -0.0010
  O    1.21650731  1  123.5134502  1  180.0000000  0    3    2    4     -0.2902
 XX    0.97000000  1  118.2811260  1  180.0000000  0    3    2    4

    3,   1,   4,
 
  t=1h   RESTART  MNDO FORCE  NOXYZ SYMMETRY                   
 Test of RESTART in FORCE              
   HIGHEST FREQUENCY SHOULD BE 3301 CM(-1)
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
  H    1.00000000  0    0.0000000  0    0.0000000  0    1    0    0     -0.0010
  C    1.10613016  1  180.0000000  0    0.0000000  0    2    1    0      0.2922
  H    1.10613016  0  112.9731758  1  180.0000000  0    3    2    1     -0.0010
  O    1.21650731  1  123.5134502  1  180.0000000  0    3    2    4     -0.2902
 XX    0.97000000  1  118.2811260  1  180.0000000  0    3    2    4

    3,   1,   4,
 
    FORCE         MNDO   ISOTOPE thermo(298,298)
   FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
  HIGHEST FREQUENCY SHOULD BE 3447 +/- 1.0 CM(-1)
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1385
  C    1.47916391  1    0.0000000  0    0.0000000  0    1    0    0      0.0558
  H    1.10942690  1  111.5684859  1    0.0000000  0    2    1    0     -0.0030
  H    1.10941626  1  111.5035061  1  120.2866287  1    2    1    3     -0.0028
  H    1.10966435  1  110.0667534  1 -119.8650586  1    2    1    3      0.0005
  H    1.08181804  1  121.3819668  1   29.0121052  1    1    2    3      0.0440
  H    1.08185499  1  121.3341047  1 -151.7724937  1    1    2    3      0.0439
   
  CYCLES=6   MNDO  FORCE     precise     
   FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
 This job should run out of time before it is complete
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1385
  C    1.47916391  1    0.0000000  0    0.0000000  0    1    0    0      0.0558
  H    1.10942690  1  111.5684859  1    0.0000000  0    2    1    0     -0.0030
  H    1.10941626  1  111.5035061  1  120.2866287  1    2    1    3     -0.0028
  H    1.10966435  1  110.0667534  1 -119.8650586  1    2    1    3      0.0005
  H    1.08181804  1  121.3819668  1   29.0121052  1    1    2    3      0.0440
  H    1.08185499  1  121.3341047  1 -151.7724937  1    1    2    3      0.0439

   t=1d  RESTART  MNDO FORCE     precise     
Test of non-variational FORCE RESTART                  
  HIGHEST FREQUENCY SHOULD BE 3447 +/-1.0 CM(-1)
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1385
  C    1.47916391  1    0.0000000  0    0.0000000  0    1    0    0      0.0558
  H    1.10942690  1  111.5684859  1    0.0000000  0    2    1    0     -0.0030
  H    1.10941626  1  111.5035061  1  120.2866287  1    2    1    3     -0.0028
  H    1.10966435  1  110.0667534  1 -119.8650586  1    2    1    3      0.0005
  H    1.08181804  1  121.3819668  1   29.0121052  1    1    2    3      0.0440
  H    1.08185499  1  121.3341047  1 -151.7724937  1    1    2    3      0.0439

 mndo    SYMMETRY gnorm=0 PRECISE
  Formaldehyde, for Demonstration Purposes
 Ignore this calculation
  O
  C 1.2 1 0 0 0 0 1
  H 1.1 1 120 1 0 0 2 1
  H 1.1 0 120 0 180 0 2 1 3
 
  3 1 4
  3 2 4
 
 nosym oldgeo force isotope mndo 
   Do a force calculation on previous geometry
Roots should be  1209-1210 1214-1215  1490  2114  3255  3301 
 oldgeo am1 nllsq gnorm=0  symmetry
   Calculate the AM1 geometry, starting with the MNDO optimized geometry
Final heat should be -31.512 kcal/mol in about 24 SCF calculations 
  3 1 4
  3 2 4

 oldgeo nosym force  AM1
Roots should be 1164-1165  1176 1443  2052-2053  3084  3120
   Do a FORCE calculation on the AM1 geometry
 oldgeo restart  nosym force mndo
   Re-do the FORCE calculation using the MNDO hessian
Roots should be  1209-1210 1214-1215  1490  2114  3255  3301 
 oldgeo pm3  ef gnorm=0 symmetry
   Calculate the PM3 geometry, starting with the AM1 geometry
Final heat should be -34.101 kcal/mol in about 8 SCF calculations 
  3 1 4
  3 2 4

 oldgeo force  PM3 nosym
  Do a FORCE calculation on the PM3 geometry
Roots should be  1069  1098  1288  1987    2998  3025
    charge=1 mndo RHF
  Formaldehyde, for Demonstration Purposes
     FINAL HEAT OF FORMATION SHOULD BE     215.647 KCAL 
  O
  C 1.2 1 0 0 0 0 1
  H 1.1 1 120 1 0 0 2 1 
  H 1.2 1 120 1 150 1 2 1 3
 
  oldgeo force  CHARGE=1 nosym mndo RHF
   FORCE calculation on CH2O(+), RHF
Roots should be 883-884  1151  1159-1160  1866-1867  3037-3038  3060 
 oldgeo uhf  CHARGE=1 mndo 
   Optimize the CH2O(+) geometry, UHF, starting with RHF geometry
     FINAL HEAT OF FORMATION SHOULD BE     210.148 KCAL 
 oldgeo force CHARGE=1 uhf  mndo nosym
  Do a force calculation on UHF geometry.
Roots should be  928 1159-1160 1230-1231 1830 3057 3095
    charge=1 T=1M DUMP=1 mndo 
  Formaldehyde, for Demonstration Purposes
    FINAL HEAT OF FORMATION SHOULD BE      210.150 KCAL 
  O
  C 1.2 1 0 0 0 0 1
  H 1.1 1 120 1 0 0  2 1
  H 1.2 1 120 1 150 1 2 1 3

*
*  This test gives results slightly different to those in the earlier test
*  where the title was "Do a force calculation on UHF geometry."
*  This is because the geometries are slightly different.
*  If "PRECISE" is used in the geometry optimization of both geometries,
*  then the vibrational frequencies will be the same.
*
  oldgeo force CHARGE=1 t=1h dump=23m mndo 
   RHF force calculation
Roots should be 924 1170 1226 1828 3055-3056 3094
       noxyz 1scf VECTORS mndo 
 Point group should be C1
 There should be no strings of `????' in the output from here until `+-+-+-' 
  H    0.0000000  0      8.000000  0      8.000000  0    0    0    0      0.0782
  C    1.1159551  1      0.000000  0      0.000000  0    1    0    0      0.3232
  F    1.3300271  1    112.070571  1      0.000000  0    2    1    0     -0.1742
 Cl    1.8120144  1    106.175696  1   -120.912635  1    2    1    3     -0.1584
 Br    1.9009002  1    106.914936  1    123.646376  1    2    1    3     -0.0688

 VECTORS    noxyz 1scf     mndo    SYMMETRY
 Hydrogen disulfide Point group should be C2
 
  S    0.0000000  0      8.000000  0      8.000000  0    0    0    0      0.0187
  S    1.9236495  1      0.000000  0      0.000000  0    1    0    0      0.0187
  H    1.3043851  1    102.515966  1      0.000000  0    2    1    0     -0.0187
  H    1.3043851  0    102.515966  0     99.703892  1    1    2    3     -0.0187

   3  1    4
   3  2    4

1SCF
 Carbon-7, Point group should be C2

C      -1.600000 0   0.000000 0   0.063443 0
C      -0.997584 0   1.250930 0  -0.063443 0
C       0.356033 0   1.559885 0  -0.459472 0
C       1.441550 0   0.694214 0   0.608161 0
C       1.441550 0  -0.694214 0   0.000000 0
C       0.356033 0  -1.559885 0  -0.608161 0
C      -0.997584 0  -1.250930 0   0.459472 0

      noxyz 1scf       VECTORS  mndo SYMMETRY
 BO3H3->CO Point group should be C3
 
  C    0.0000000  0      1.000000  0      1.000000  0    0    0    0      0.4219
  B    1.7429897  1      0.000000  0      0.000000  0    1    0    0      0.1507
  O    1.4190909  1    102.517725  1      0.000000  0    2    1    0     -0.3535
  O    1.4190909  0    102.517725  0    120.000000  0    2    1    3     -0.3535
  O    1.4190909  0    102.517725  0   -120.000000  0    2    1    3     -0.3535
  O    1.1567885  1    180.000000  0    180.000000  0    1    2    3     -0.1094
  H    0.9431172  1    114.941809  1    106.524931  1    3    2    1      0.1992
  H    0.9431172  0    114.941809  0    106.524931  0    4    2    1      0.1992
  H    0.9431172  0    114.941809  0    106.524931  0    5    2    1      0.1992

   3  1    4   5
   3  2    4   5
   7  1    8   9
   7  2    8   9
   7  3    8   9

    noxyz 1SCF   SYMMETRY CHARGE=2    mndo       VECTORS
 C4O4H4(++) ion Point group should be C4
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.2389
  C    1.4781404  1      0.000000  0      0.000000  0    1    0    0      0.2389
  C    1.4781404  0     90.000000  0      0.000000  0    2    1    0      0.2389
  C    1.4781404  0     90.000000  0      0.000000  0    3    2    1      0.2389
  O    1.2851118  1    129.520960  1    180.000000  0    1    2    3     -0.0701
  O    1.2851118  0    129.520960  0    180.000000  0    2    3    4     -0.0701
  O    1.2851118  0    129.520960  0    180.000000  0    3    4    1     -0.0701
  O    1.2851118  0    129.520960  0    180.000000  0    4    1    2     -0.0701
  H    0.9652024  1    120.163661  1    180.000000  0    5    1    2      0.3311
  H    0.9652024  0    120.163661  0    180.000000  0    6    2    3      0.3311
  H    0.9652024  0    120.163661  0    180.000000  0    7    3    4      0.3311
  H    0.9652024  0    120.163661  0    180.000000  0    8    4    1      0.3311
 XX    1.0452031  0     45.000000  0      0.000000  0    1    2    3
  N    6.0000000  0     90.000000  0     90.000000  0   13    1    2     -0.0844
  N    1.2000000  0    180.000000  0      0.000000  0   14   13    1      0.0844

   2  1    3   4
   5  1    6   7   8
   5  2    6   7   8
   9  1   10  11  12
   9  2   10  11  12

    noxyz 1scf              PM3   VECTORS 
 Cyclopentadienylberyllium hydride Point group should be C5
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.2339
  C    1.4227476  1      0.000000  0      0.000000  0    1    0    0     -0.2339
  C    1.4228265  1    107.998146  1      0.000000  0    2    1    0     -0.2340
  C    1.4227975  1    107.993582  1     -0.001081  1    3    2    1     -0.2339
  C    1.4226892  1    108.004710  1      0.001498  1    4    3    2     -0.2338
  H    1.0836484  1    115.974682  0   -177.234467  1    1    2    3      0.1297
  H    1.0836621  1    115.973735  0   -177.228025  1    2    3    4      0.1297
  H    1.0836812  1    115.989014  0   -177.224977  1    3    4    5      0.1297
  H    1.0836674  1    115.992374  0   -177.238885  1    4    5    1      0.1297
  H    1.0836803  1    115.980398  0   -177.249783  1    5    1    2      0.1297
 Be    2.1081056  1     56.880196  1    -77.764648  1    5    3    2      0.7326
  H    1.2933881  1    144.915308  1   -158.362006  1   11    5    3     -0.2116

       noxyz 1scf      mndo            VECTORS SYMMETRY
 Benzene with C=O in axis Point group should be C6
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  C    1.4293610  1      0.000000  0      0.000000  0    1    0    0      0.0520
  C    1.4293610  0     60.000004  0      0.000000  0    1    2    0      0.0520
  C    1.4293610  0     60.000008  0    179.965729  0    1    3    2      0.0520
  C    1.4293610  0     60.000023  0   -180.000000  0    1    4    3      0.0520
  C    1.4293610  0     60.000008  0   -180.000000  0    1    5    4      0.0520
  C    1.4293610  0     60.000008  0    179.972031  0    1    6    5      0.0520
  C    3.0000000  0     90.000008  0     90.000000  0    1    2    3      0.2108
  O    1.3621671  1    120.000015  0   -179.965729  0    2    3    4     -0.2671
  O    1.3621671  0    120.000015  0   -180.000000  0    3    4    5     -0.2671
  O    1.3621671  0    119.999992  0    179.972031  0    4    5    6     -0.2671
  O    1.3621671  0    120.000008  0   -180.000000  0    5    6    7     -0.2671
  O    1.3621671  0    120.000008  0   -179.980209  0    6    7    2     -0.2671
  O    1.3621671  0    120.000008  0   -180.000000  0    7    2    3     -0.2671
  H    0.9469929  1    114.068900  1     18.142155  1    9    2    3      0.2152
  H    0.9469929  0    114.068900  0     18.142155  0   10    3    4      0.2152
  H    0.9469929  0    114.068900  0     18.142155  0   11    4    5      0.2152
  H    0.9469929  0    114.068900  0     18.142155  0   12    5    6      0.2152
  H    0.9469929  0    114.068900  0     18.142155  0   13    6    7      0.2152
  H    0.9469929  0    114.068900  0     18.142155  0   14    7    2      0.2152
  O    1.1631614  1    180.000000  0      0.000000  0    8    1    2     -0.2115

   2  1    3   4   5   6   7
   9  1   10  11  12  13  14
  15  1   16  17  18  19  20
  15  2   16  17  18  19  20
  15  3   16  17  18  19  20

       noxyz 1scf   VECTORS  mndo   CHARGE=1
  Tropyllium Point group should be C7
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.0352
  C    1.4073177  1      0.000000  0      0.000000  0    1    0    0      0.0354
  C    1.4073878  1    128.560383  1      0.000000  0    2    1    0      0.0353
  C    1.4073328  1    128.565499  1      0.000000  0    3    2    1      0.0353
  C    1.4073590  1    128.573750  1      0.000000  0    4    3    2      0.0353
  C    1.4072920  1    128.581181  1      0.000000  0    5    4    3      0.0353
  C    1.4073202  1    128.563301  1      0.000000  0    6    5    4      0.0354
  H    1.1017193  1    105.230680  1    160.000000  0    1    2    3      0.1075
  H    1.1017207  1    105.252993  1    160.000000  0    2    3    4      0.1075
  H    1.1017160  1    105.248252  1    160.000000  0    3    4    5      0.1075
  H    1.1017582  1    105.238735  1    160.000000  0    4    5    6      0.1075
  H    1.1017401  1    105.237915  1    160.000000  0    5    6    7      0.1075
  H    1.1017258  1    105.237330  1    160.000000  0    6    7    1      0.1075
  H    1.1017082  1    105.247218  1    160.000000  0    7    1    2      0.1075

CHARGE=2    noxyz 1SCF VECTORS  mndo SYMMETRY
  Point group should be C8
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  O    1.2576902  1      0.000000  0      0.000000  0    1    0    0      0.0770
  O    1.2576902  0     45.000000  0      0.000000  0    1    2    0      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    3    2      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    4    3      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    5    4      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    6    5      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    7    6      0.0770
  O    1.2576902  0     45.000000  0    180.000000  0    1    8    7      0.0770
  C    2.6948260  1     90.000000  0     90.000000  0    1    2    3     -0.0123
  O    1.1495195  1    180.000000  0      0.000000  0   10    1    2      0.0126
  H    1.1000000  1    150.000000  1    180.000000  0    2    1    9      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    3    1    2      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    4    1    3      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    5    1    4      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    6    1    5      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    7    1    6      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    8    1    7      0.1730
  H    1.1000000  0    150.000000  0    180.000000  0    9    1    8      0.1730

   2  1    3   4   5   6   7   8   9
  12  1   13  14  15  16  17  18  19  

    noxyz 1scf   VECTORS  pka PM6
 Methanol Point group should be Cs
 
  O         0.00000000 +0    8.0000000 +0    8.0000000 +0                     -0.6380
  C         1.43375493 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0341
  H         1.09442719 +1  110.4114203 +1    0.0000000 +0    2    1    0       0.0781
  H         1.09435822 +1  110.4145370 +1  123.5296286 +1    2    1    3       0.0780
  H         1.09806876 +1  103.6207867 +1 -118.2342790 +1    2    1    3       0.1035
  H         0.97719315 +1  109.8828844 +1  -61.8349577 +1    1    2    3       0.3444

     noxyz     SYMMETRY   mndo VECTORS
 Formaldehyde
 
  O    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.3100
  C    1.2021981  1      0.000000  0      0.000000  0    1    0    0      0.2973
  H    1.0912234  1    121.833130  1      0.000000  0    2    1    0      0.0064
  H    1.0912234  0    121.833130  0    180.000000  0    2    1    3      0.0064

   3  1    4
   3  2    4

  oldgeo    noxyz force MNDO
 Point group should be C2v

    noxyz 1scf   symmetry   mndo 
 Ammonia   Point group should be C3v
 
  N    0.0000000  0     24.000000  0     24.000000  0    0    0    0     -0.2268
 XX    1.0073065  1      0.000000  0      0.000000  0    1    0    0
 XX    1.0000000  0    120.000000  0      0.000000  0    2    1    0
  H    1.0073065  0    113.416516  1    180.000000  0    1    2    3      0.0756
  H    1.0073065  0    113.416516  0     60.000000  0    1    2    3      0.0756
  H    1.0073065  0    113.416516  0    -60.000000  0    1    2    3      0.0756

   2  1    4   5   6
   4  2    5   6

 oldgeo    noxyz force let mndo charge=0 


    noxyz 1scf       PM3   VECTORS
 Cyclopentadienylberyllium hydride Point group should be C5v
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.2306
  C    1.4223813  1      0.000000  0      0.000000  0    1    0    0     -0.2308
  C    1.4223107  1    108.002811  1      0.000000  0    2    1    0     -0.2306
  C    1.4223349  1    107.999070  1      0.000000  1    1    2    3     -0.2307
  C    1.4223790  1    107.998888  1      0.000000  1    3    2    1     -0.2308
  H    1.0838880  1    125.974682  1   -177.752445  1    1    2    3      0.1266
  H    1.0838844  1    125.973735  1    177.747305  1    2    1    3      0.1266
  H    1.0838770  1    125.989014  1    177.751204  1    3    2    1      0.1266
  H    1.0838733  1    125.992374  1   -177.760901  1    4    1    2      0.1266
  H    1.0838273  1    125.980398  1    177.756232  1    5    3    2      0.1266
 Be    2.1071801  1     70.282585  1    -60.432872  1    5    3    2      0.7319
  H    1.2933562  1    144.964276  1   -120.745457  1   11    5    3     -0.2114

      noxyz 1scf       VECTORS  mndo SYMMETRY
 Hexahydroxybenzene with C=O in axis Point group should be C6v
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  C    1.4069778  1      0.000000  0      0.000000  0    1    0    0     -0.0562
  C    1.4069778  0     60.000000  0      0.000000  0    1    2    0     -0.0562
  C    1.4069778  0     60.000000  0    180.000000  0    1    3    2     -0.0562
  C    1.4069778  0     60.000000  0    180.000000  0    1    4    3     -0.0562
  C    1.4069778  0     60.000000  0    180.000000  0    1    5    4     -0.0562
  C    1.4069778  0     60.000000  0    180.000000  0    1    6    5     -0.0562
  C    3.0000000  0     90.000000  0     90.000000  0    1    2    3      0.2159
  H    1.0903667  1    120.000000  0    180.000000  0    2    3    4      0.0564
  H    1.0903667  0    120.000000  0    180.000000  0    3    4    5      0.0564
  H    1.0903667  0    120.000000  0    180.000000  0    4    5    6      0.0564
  H    1.0903667  0    120.000000  0    180.000000  0    5    6    7      0.0564
  H    1.0903667  0    120.000000  0    180.000000  0    6    7    2      0.0564
  H    1.0903667  0    120.000000  0    180.000000  0    7    2    3      0.0564
  O    1.1636024  1    180.000000  0      0.000000  0    8    1    2     -0.2167

   2  1    3   4   5   6   7
   9  1   10  11  12  13  14

       noxyz 1scf         VECTORS   mndo  CHARGE=1
      symmetry Point group should be C7v
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.1463
  C    1.4376611  1      0.000000  0      0.000000  0    1    0    0      0.1466
  C    1.4377158  1    128.561949  1      0.000000  0    2    1    0      0.1464
  C    1.4376593  1    128.567223  1      0.000000  0    3    2    1      0.1465
  C    1.4377115  1    128.573739  1      0.000000  0    4    3    2      0.1464
  C    1.4376115  1    128.577348  1      0.000000  0    5    4    3      0.1464
  C    1.4376605  1    128.565981  1      0.000000  0    6    5    4      0.1465
  O    1.3610743  1    115.703582  1    180.000000  0    1    2    3     -0.2331
  O    1.3610551  1    115.725304  1    180.000000  0    2    3    4     -0.2331
  O    1.3610595  1    115.721752  1    180.000000  0    3    4    5     -0.2331
  O    1.3611070  1    115.712083  1    180.000000  0    4    5    6     -0.2331
  O    1.3610816  1    115.711238  1    180.000000  0    5    6    7     -0.2331
  O    1.3610755  1    115.706395  1    180.000000  0    6    7    1     -0.2331
  O    1.3610499  1    115.718962  1    180.000000  0    7    1    2     -0.2331
  H    0.9523116  1    114.743550  1     90.000000  0    8    1    2      0.2295
  H    0.9523281  1    114.744795  1     90.000000  0    9    2    3      0.2295
  H    0.9523485  1    114.736292  1     90.000000  0   10    3    4      0.2295
  H    0.9523599  1    114.736091  1     90.000000  0   11    4    5      0.2295
  H    0.9523520  1    114.736517  1     90.000000  0   12    5    6      0.2295
  H    0.9523334  1    114.740206  1     90.000000  0   13    6    7      0.2295
  H    0.9523154  1    114.745608  1     90.000000  0   14    7    8      0.2295

    CHARGE=2    noxyz 1scf vectors  mndo SYMMETRY
  Point group should be C8v
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  H    1.2576902  1      0.000000  0      0.000000  0    1    0    0      0.2500
  H    1.2576902  0     45.000000  0      0.000000  0    1    2    0      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    3    2      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    4    3      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    5    4      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    6    5      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    7    6      0.2500
  H    1.2576902  0     45.000000  0    180.000000  0    1    8    7      0.2500
  C    2.6948260  1     90.000000  0     90.000000  0    1    2    3     -0.0346
  O    1.1495195  1    180.000000  0      0.000000  0   10    1    2      0.0344

   2  1    3   4   5   6   7   8   9

  oldgeo    noxyz force let mndo charge=2


  VECTORS    noxyz 1scf mndo 
 Ethane Point group should be Ci
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0      0.2791
  C    1.5929992  1      0.000000  0      0.000000  0    1    0    0      0.2791
  F    1.3372982  1    111.772673  1      0.000000  0    2    1    0     -0.1847
 Cl    1.8266922  1    108.978783  1    120.326571  1    2    1    3     -0.1752
  H    1.1198323  1    111.088954  1   -124.630232  1    2    1    3      0.0808
 Cl    1.8267025  1    108.964823  1     59.732208  1    1    2    3     -0.1752
  F    1.3372616  1    111.761304  1   -179.962590  1    1    2    3     -0.1847
  H    1.1198502  1    111.112398  1    -55.318259  1    1    2    3      0.0808

     noxyz 1scf       VECTORS  mndo  SYMMETRY
 1,3-Butadiene Point group should be C2h
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.0519
  C    1.3444279  1      0.000000  0      0.000000  0    1    0    0     -0.0755
  C    1.4654616  1    125.681688  1      0.000000  0    2    1    0     -0.0755
  C    1.3444279  0    125.681688  0    180.000000  0    3    2    1     -0.0519
  H    1.0892772  1    122.204118  1    180.000000  0    4    3    2      0.0383
  H    1.0886070  1    124.353849  1      0.000000  0    4    3    2      0.0409
  H    1.0962777  1    115.694645  1      0.000000  0    2    3    4      0.0481
  H    1.0892772  0    122.204118  0    180.000000  0    1    2    3      0.0383
  H    1.0886070  0    124.353849  1      0.000000  0    1    2    3      0.0409
  H    1.0962777  0    115.694645  1      0.000000  0    3    2    1      0.0481

   2  1    4
   3  2    4
   5  1    8
   5  2    8
   6  1    9
   6  2    9
   7  1   10
   7  2   10

 VECTORS PM7    noxyz 1scf 
 B(OH)3 Point group should be C3h
 
  O    0.0000000  0      1.000000  0      1.000000  0    0    0    0     -0.3120
  B    1.3484939  1      0.000000  0      0.000000  0    1    0    0      0.2041
  O    1.3485161  1    120.021548  1      0.000000  0    2    1    0     -0.3119
  O    1.3485403  1    119.974708  1    179.994328  1    2    1    3     -0.3120
  H    0.9618544  1    106.509139  1      0.018701  1    1    2    3      0.2439
  H    0.9618711  1    106.490971  1    179.987925  1    3    2    1      0.2440
  H    0.9618431  1    106.501647  1      0.002970  1    4    2    1      0.2440

 SYMMETRY CHARGE=2    noxyz 1scf     mndo     VECTORS
 C4O4H4(++) ion Point group should be C4h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.2383
  C    1.4781404  1      0.000000  0      0.000000  0    1    0    0      0.2383
  C    1.4781404  0     90.000000  0      0.000000  0    2    1    0      0.2383
  C    1.4781404  0     90.000000  0      0.000000  0    3    2    1      0.2383
  O    1.2851118  1    129.520960  1    180.000000  0    1    2    3     -0.0697
  O    1.2851118  0    129.520960  0    180.000000  0    2    3    4     -0.0697
  O    1.2851118  0    129.520960  0    180.000000  0    3    4    1     -0.0697
  O    1.2851118  0    129.520960  0    180.000000  0    4    1    2     -0.0697
  H    0.9652024  1    120.163661  1    180.000000  0    5    1    2      0.3314
  H    0.9652024  0    120.163661  0    180.000000  0    6    2    3      0.3314
  H    0.9652024  0    120.163661  0    180.000000  0    7    3    4      0.3314
  H    0.9652024  0    120.163661  0    180.000000  0    8    4    1      0.3314

   2  1    3   4
   5  1    6   7   8
   5  2    6   7   8
   9  1   10  11  12
   9  2   10  11  12

  CHARGE=-1 VECTORS  PM3    noxyz 1scf
Pentahydroxycyclopentadienyl  Point group should be C5h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.1224
  C    1.4181771  1      0.000000  0      0.000000  0    1    0    0     -0.1225
  C    1.4182305  1    107.996433  1      0.000000  0    2    1    0     -0.1224
  C    1.4181511  1    108.006816  1      0.000726  1    1    2    3     -0.1225
  C    1.4182009  1    107.995747  1      0.001061  1    4    1    2     -0.1224
  O    1.3811733  1    128.702025  1   -179.991057  1    1    2    3     -0.2582
  O    1.3812281  1    123.293226  1    179.993511  1    2    1    3     -0.2582
  O    1.3812353  1    123.305440  1   -179.994877  1    3    2    1     -0.2582
  O    1.3812418  1    128.692402  1    179.993654  1    4    1    2     -0.2582
  O    1.3812418  1    128.693338  1    179.984533  1    5    4    1     -0.2582
  H    0.9474205  1    104.203733  1      0.000000  0    6    1    2      0.1806
  H    0.9474444  1    104.179701  1   -180.000000  0    7    2    1      0.1806
  H    0.9474242  1    104.184729  1   -180.000000  0    8    3    2      0.1806
  H    0.9473926  1    104.183511  1     -0.019782  0    9    4    1      0.1806
  H    0.9474363  1    104.176068  1      0.000000  0   10    5    1      0.1806

              noxyz 1scf VECTORS mndo 
 Hexahydroxy Benzene Point group should be C6h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.0497
  C    1.4286186  1      0.000000  0      0.000000  0    1    0    0      0.0498
  C    1.4286701  1    119.992995  1      0.000000  0    2    1    0      0.0497
  C    1.4286416  1    119.996414  1      0.000000  0    3    2    1      0.0498
  C    1.4286358  1    120.005671  1      0.000000  0    4    3    2      0.0497
  C    1.4285929  1    119.998300  1      0.000000  0    5    4    3      0.0498
  O    1.3612624  1    123.795719  1    180.000000  0    1    6    5     -0.2674
  O    1.3612666  1    116.194259  1    180.000000  0    5    6    1     -0.2674
  O    1.3612654  1    123.792944  1   -180.000000  0    2    1    6     -0.2674
  O    1.3612568  1    116.200777  1    180.000000  0    6    1    2     -0.2674
  O    1.3612802  1    123.794703  1   -180.000000  0    3    2    1     -0.2673
  O    1.3613040  1    123.792038  1   -180.000000  0    4    3    2     -0.2674
  H    0.9465141  1    114.491658  1      0.000000  0    7    1    6      0.2176
  H    0.9465435  1    114.484788  1   -180.000000  0    8    5    6      0.2176
  H    0.9464831  1    114.493219  1      0.000000  0    9    2    6      0.2176
  H    0.9465031  1    114.499966  1   -180.000000  0   10    6    1      0.2176
  H    0.9465253  1    114.476156  1      0.000000  0   11    3    2      0.2176
  H    0.9465109  1    114.487028  1      0.000000  0   12    4    3      0.2176

       noxyz 1scf   VECTORS   CHARGE=1 mndo 
 Point group should be C7h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.1301
  C    1.4378513  1      0.000000  0      0.000000  0    1    0    0      0.1302
  C    1.4379253  1    128.562873  1      0.000000  0    2    1    0      0.1302
  C    1.4378791  1    128.567833  1      0.000000  0    3    2    1      0.1301
  C    1.4379033  1    128.572352  1      0.000000  0    4    3    2      0.1301
  C    1.4378402  1    128.577591  1      0.000000  0    5    4    3      0.1301
  C    1.4378444  1    128.566727  1      0.000000  0    6    5    4      0.1302
  O    1.3533033  1    120.326736  1    180.000000  0    1    2    3     -0.2498
  O    1.3533176  1    120.341815  1    180.000000  0    2    3    4     -0.2497
  O    1.3533009  1    120.340337  1    180.000000  0    3    4    5     -0.2497
  O    1.3533584  1    120.330775  1    180.000000  0    4    5    6     -0.2497
  O    1.3533477  1    120.326472  1    180.000000  0    5    6    7     -0.2497
  O    1.3533238  1    120.325829  1    180.000000  0    6    7    1     -0.2497
  O    1.3533174  1    120.335515  1    180.000000  0    7    1    2     -0.2497
  H    0.9495654  1    118.410515  1      0.000000  0    8    1    2      0.2624
  H    0.9495597  1    118.395141  1      0.000000  0    9    2    3      0.2624
  H    0.9495959  1    118.393225  1      0.000000  0   10    3    4      0.2624
  H    0.9495570  1    118.391065  1      0.000000  0   11    4    5      0.2624
  H    0.9495707  1    118.382314  1      0.000000  0   12    5    6      0.2624
  H    0.9495428  1    118.399778  1      0.000000  0   13    6    7      0.2624
  H    0.9495474  1    118.392587  1      0.000000  0   14    7    8      0.2624

symmetry     noxyz 1scf  CHARGE=2 VECTORS mndo 
 C8O8H8(++) Point group should be C8h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.1788
  C    1.4518437  1      0.000000  0      0.000000  0    1    0    0      0.1833
  C    1.4542107  0    135.000000  0      0.000000  0    2    1    0      0.1866
  C    1.4532583  0    135.000000  0      0.000000  0    3    2    1      0.1772
  C    1.4536923  0    135.000000  0      0.000000  0    4    3    2      0.1886
  C    1.4543673  0    135.000000  0      0.000000  0    5    4    3      0.1810
  C    1.4520610  0    135.000000  0      0.000000  0    6    5    4      0.1801
  C    1.4523690  0    135.000000  0      0.000000  0    7    6    5      0.1885
  O    1.3459556  1    107.381812  1    180.000000  0    1    2    3     -0.2332
  O    1.3450803  0    107.310654  0    180.000000  0    2    3    4     -0.2336
  O    1.3453230  0    107.276681  0    180.000000  0    3    4    5     -0.2336
  O    1.3462392  0    107.092671  0    180.000000  0    4    5    6     -0.2351
  O    1.3438529  0    107.664562  0    180.000000  0    5    6    7     -0.2306
  O    1.3464504  0    107.337208  0    180.000000  0    6    7    8     -0.2343
  O    1.3462404  0    107.119820  0    180.000000  0    7    8    1     -0.2357
  O    1.3449186  0    107.333735  0    180.000000  0    8    1    2     -0.2320
  H    0.9538172  1    121.897386  1    180.000000  0    9    1    2      0.2996
  H    0.9541194  0    122.065664  0    180.000000  0   10    2    3      0.3007
  H    0.9541698  0    122.229882  0    180.000000  0   11    3    4      0.3011
  H    0.9540340  0    122.050264  0    180.000000  0   12    4    5      0.2999
  H    0.9544357  0    122.043269  0    180.000000  0   13    5    6      0.3013
  H    0.9540090  0    122.045357  0    180.000000  0   14    6    7      0.3000
  H    0.9540218  0    122.148754  0    180.000000  0   15    7    8      0.3004
  H    0.9543093  0    122.118037  0    180.000000  0   16    8    1      0.3010

 2 1 3 4 5 6 7 8
 9 1 10 11 12 13 14 15 16
 9 2 10 11 12 13 14 15 16
17 1 18 19 20 21 22 23 24
17 2 18 19 20 21 22 23 24

    noxyz 1scf vectors symmetry mndo 
Twisted  Allene Point group should be D2
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.2016
  C    1.3097562  1      0.000000  0      0.000000  0    1    0    0      0.0038
  H    1.0906856  1    122.939264  1      0.000000  0    2    1    0      0.0485
  H    1.0906856  0    122.939264  0    180.000000  0    2    1    3      0.0485
 XX    5.0000000  0     90.000000  0      0.000000  0    1    2    3
  C    1.3097562  0     90.000000  0    180.000000  0    1    5    2      0.0038
  H    1.0906856  1    122.939264  1    135.000000  0    6    1    5      0.0485
  H    1.0906856  0    122.939264  0    -45.000000  0    6    1    5      0.0485

   2  1    6
   3  1    4   7   8
   3  2    4   7   8

  VECTORS    noxyz 1scf     SYMMETRY mndo 
 Ethane Point group should be D3
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0      0.0166
  C    1.5209006  1      0.000000  0      0.000000  0    1    0    0      0.0166
  H    1.1091781  1    111.190861  1      0.000000  0    2    1    0     -0.0055
  H    1.1091781  0    111.190861  0    120.000000  0    2    1    3     -0.0055
  H    1.1091781  0    111.190861  0   -120.000000  0    2    1    3     -0.0055
  H    1.1091781  0    111.190861  0     90.000000  0    1    2    3     -0.0055
  H    1.1091781  0    111.190861  0    210.000000  0    1    2    3     -0.0055
  H    1.1091781  0    111.190861  0    -30.000000  0    1    2    3     -0.0055

   3  1    4   5   6   7   8
   3  2    4   5   6   7   8

  oldgeo    noxyz force mndo 
 Ethane

    noxyz 1scf  PM3 VECTORS 
 S2F10 Point group should be D4
 
  S    0.0000000  0      5.000000  0      5.000000  0    0    0    0      1.8749
  S    2.9603345  1      0.000000  0      0.000000  0    1    0    0      1.8750
  F    1.5810533  1     88.628102  1      0.000000  0    2    1    0     -0.3933
  F    1.5810509  1     88.618985  1     90.000000  0    2    1    3     -0.3933
  F    1.5810550  1     88.610132  1   -180.000000  0    2    1    3     -0.3933
  F    1.5810494  1     88.615974  1    -90.000000  0    2    1    3     -0.3933
  F    1.5810514  1     88.623739  1     67.500000  0    1    2    3     -0.3933
  F    1.5810430  1     88.603418  1    157.500000  0    1    2    3     -0.3933
  F    1.5810500  1     88.616149  1   -112.500000  0    1    2    3     -0.3933
  F    1.5810621  1     88.632444  1    -22.500000  0    1    2    3     -0.3933
  F    1.5518235  1    179.985153  1    180.000000  0    1    2    3     -0.3016
  F    1.5518172  1    179.991542  1    180.000000  0    2    1    3     -0.3016

 SYMMETRY PM3  1scf 
 Bicyclopentadienyl magnesium Point group should be D5
 
 Mg    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.6069
 XX    2.0788957  1      0.000000  0      0.000000  0    1    0    0
  C    1.2123545  1     90.000000  0      0.000000  0    2    1    0     -0.1854
  C    1.2123545  0     72.000000  0     90.000000  0    2    3    1     -0.1855
  C    1.2123545  0     71.999992  0   -180.000000  0    2    4    3     -0.1856
  C    1.2123545  0     72.000000  0   -179.972031  0    2    5    4     -0.1853
  C    1.2123545  0     71.999992  0    179.972031  0    2    6    5     -0.1857
  H    1.0910291  1    126.000000  0    172.000218  1    3    4    5      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0    4    5    6      0.1248
  H    1.0910291  0    126.000023  0    172.000218  0    5    6    7      0.1248
  H    1.0910291  0    125.999985  0    172.000218  0    6    7    3      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0    7    3    4      0.1248
 XX    4.1577931  1     90.000008  0    -90.000000  0    2    3    4
  C    1.2123545  1     90.000000  0     18.000000  0   13    2    3     -0.1854
  C    1.2123545  0     72.000000  0     90.000000  0   13   14    2     -0.1855
  C    1.2123545  0     71.999985  0   -180.000000  0   13   15   14     -0.1856
  C    1.2123545  0     72.000000  0   -179.972031  0   13   16   15     -0.1853
  C    1.2123545  0     71.999992  0    179.972031  0   13   17   16     -0.1857
  H    1.0910291  1    126.000000  0    172.000218  1   14   15   16      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   15   16   17      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   16   17   18      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   17   18   13      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   18   14   15      0.1248

   3  1    4   5   6   7  14  15  16  17  18
   8  1    9  10  11  12  19  20  21  22  23
   8  3    9  10  11  12  19  20  21  22  23
 
       1scf   VECTORS SYMMETRY mndo 
 Two benzene rings, staggered Point group should be D6

 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  C    1.4074703  1      0.000000  0      0.000000  0    1    0    0     -0.0582
  C    1.4074703  0     60.000000  0      0.000000  0    1    2    0     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    3    2     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    4    3     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    5    4     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    6    5     -0.0582
 XX    3.0000000  0     90.000000  0     90.000000  0    1    2    3
  C    1.4074703  0     90.000000  0     15.000000  0    8    1    2     -0.0582
  C    1.4074703  0     60.000000  0     90.000000  0    8    9    1     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   10    9     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   11   10     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   12   11     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   13   12     -0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    2    3    4      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    3    4    5      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    4    5    6      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    5    6    7      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    6    7    2      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    7    2    3      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    9   10   11      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   10   11   12      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   11   12   13      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   12   13   14      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   13   14    9      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   14    9   10      0.0582

   2  1   12   3   4   5   6   7   9  10  11  12  13  14
  15  1   16  17  18  19  20  21  22  23  24  25  26

    SYMMETRY CHARGE=2     noxyz 1scf mndo      VECTORS
 Point group should be D7
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  H    1.1027026  1      0.000000  0      0.000000  0    1    0    0      0.1429
  H    1.1027026  0     51.428571  0      0.000000  0    1    2    0      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    3    2      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    4    3      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    5    4      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    6    5      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    7    6      0.1429
 XX    3.0000000  0     90.000000  0     90.000000  0    1    2    3
  H    1.1027026  0     90.000000  0     34.376555  1    9    1    2      0.1429
  H    1.1027026  0     51.428571  0     90.000000  0    9   10    1      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   11   10      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   12   11      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   13   12      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   14   13      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   15   14      0.1429

   2  1    3   4   5   6   7   8  10  11  12  13  14  15  16

    vectors    noxyz 1scf SYMMETRY mndo 
  Point group should be D8
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  H    1.3064524  1      0.000000  0      0.000000  0    1    0    0      0.0000
  H    1.3064524  0     45.000000  0      0.000000  0    1    2    0      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    3    2      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    4    3      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    5    4      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    6    5      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    7    6      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0    1    8    7      0.0000
 XX    1.9215749  1     90.000000  0     90.000000  0    1    2    3
  H    1.3064524  0     90.000000  0     15.000000  0   10    1    2      0.0000
  H    1.3064524  0     45.000000  0     90.000000  0   10   11    1      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   12   11      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   13   12      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   14   13      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   15   14      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   16   15      0.0000
  H    1.3064524  0     45.000000  0    180.000000  0   10   17   16      0.0000

   2  1    3   4   5   6   7   8   9  11  12  13  14  15  16  17  18

        VECTORS    noxyz 1scf     mndo    SYMMETRY
 Allene Point group should be D2d
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.2047
  C    1.3058789  1      0.000000  0      0.000000  0    1    0    0      0.0075
  H    1.0903393  1    122.874737  1      0.000000  0    2    1    0      0.0474
  H    1.0903393  0    122.874737  0    180.000000  0    2    1    3      0.0474
 XX    5.0000000  0     90.000000  0      0.000000  0    1    2    3
  C    1.3058789  0     90.000000  0    180.000000  0    1    5    2      0.0075
  H    1.0903393  1    122.874737  1     90.000000  0    6    1    5      0.0474
  H    1.0903393  0    122.874737  0    -90.000000  0    6    1    5      0.0474

   2  1    6
   3  1    4   7   8
   3  2    4   7   8

  VECTORS    noxyz 1scf     SYMMETRY mndo 
 Ethane Point group should be D3d
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0      0.0166
  C    1.5209006  1      0.000000  0      0.000000  0    1    0    0      0.0166
  H    1.1091781  1    111.190861  1      0.000000  0    2    1    0     -0.0055
  H    1.1091781  0    111.190861  0    120.000000  0    2    1    3     -0.0055
  H    1.1091781  0    111.190861  0   -120.000000  0    2    1    3     -0.0055
  H    1.1091781  0    111.190861  0     60.000000  0    1    2    3     -0.0055
  H    1.1091781  0    111.190861  0    180.000000  0    1    2    3     -0.0055
  H    1.1091781  0    111.190861  0    -60.000000  0    1    2    3     -0.0055

   3  1    4   5   6   7   8
   3  2    4   5   6   7   8

  oldgeo    noxyz force mndo 
 Ethane

 SYMMETRY     noxyz 1scf        PM3 VECTORS
 S2F10 Point group should be D4d
 
  S    0.0000000  0      5.000000  0      5.000000  0    0    0    0      1.8791
  S    2.8885765  1      0.000000  0      0.000000  0    1    0    0      1.8791
  F    1.5809920  1     88.211089  1      0.000000  0    2    1    0     -0.3950
  F    1.5809920  0     88.211089  0     90.000000  0    2    1    3     -0.3950
  F    1.5809920  0     88.211089  0   -180.000000  0    2    1    3     -0.3950
  F    1.5809920  0     88.211089  0    -90.000000  0    2    1    3     -0.3950
  F    1.5809920  0     88.211089  0     45.000000  0    1    2    3     -0.3950
  F    1.5809920  0     88.211089  0    135.000000  0    1    2    3     -0.3950
  F    1.5809920  0     88.211089  0   -135.000000  0    1    2    3     -0.3950
  F    1.5809920  0     88.211089  0    -45.000000  0    1    2    3     -0.3950
  F    1.5499815  1    180.000000  0    180.000000  0    1    2    3     -0.2991
  F    1.5499815  0    180.000000  0    180.000000  0    2    1    3     -0.2991

   3  1    4   5   6   7   8   9  10
  11  1   12
   3  2    4   5   6   7   8   9  10

 SYMMETRY PM3     noxyz 1scf 
 Bicyclopentadienyl magnesium Point group should be D5d
 
 Mg    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.6069
 XX    2.0788957  1      0.000000  0      0.000000  0    1    0    0
  C    1.2123545  1     90.000000  0      0.000000  0    2    1    0     -0.1854
  C    1.2123545  0     72.000000  0     90.000000  0    2    3    1     -0.1855
  C    1.2123545  0     71.999992  0   -180.000000  0    2    4    3     -0.1856
  C    1.2123545  0     72.000000  0   -179.972031  0    2    5    4     -0.1853
  C    1.2123545  0     71.999992  0    179.972031  0    2    6    5     -0.1857
  H    1.0910291  1    126.000000  0    172.000218  1    3    4    5      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0    4    5    6      0.1248
  H    1.0910291  0    126.000023  0    172.000218  0    5    6    7      0.1248
  H    1.0910291  0    125.999985  0    172.000218  0    6    7    3      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0    7    3    4      0.1248
 XX    4.1577931  1     90.000008  0    -90.000000  0    2    3    4
  C    1.2123545  1     90.000000  0     36.000000  0   13    2    3     -0.1854
  C    1.2123545  0     72.000000  0     90.000000  0   13   14    2     -0.1855
  C    1.2123545  0     71.999985  0   -180.000000  0   13   15   14     -0.1856
  C    1.2123545  0     72.000000  0   -179.972031  0   13   16   15     -0.1853
  C    1.2123545  0     71.999992  0    179.972031  0   13   17   16     -0.1857
  H    1.0910291  1    126.000000  0    172.000218  1   14   15   16      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   15   16   17      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   16   17   18      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   17   18   13      0.1248
  H    1.0910291  0    126.000000  0    172.000218  0   18   14   15      0.1248

   3  1    4   5   6   7  14  15  16  17  18
   8  1    9  10  11  12  19  20  21  22  23
   8  3    9  10  11  12  19  20  21  22  23

          noxyz 1SCF   VECTORS  mndo SYMMETRY
 Two benzene rings, staggered Point group should be D6d
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  C    1.4074703  1      0.000000  0      0.000000  0    1    0    0     -0.0582
  C    1.4074703  0     60.000000  0      0.000000  0    1    2    0     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    3    2     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    4    3     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    5    4     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    1    6    5     -0.0582
 XX    3.0000000  0     90.000000  0     90.000000  0    1    2    3
  C    1.4074703  0     90.000000  0     30.000000  0    8    1    2     -0.0582
  C    1.4074703  0     60.000000  0     90.000000  0    8    9    1     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   10    9     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   11   10     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   12   11     -0.0582
  C    1.4074703  0     60.000000  0    180.000000  0    8   13   12     -0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    2    3    4      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    3    4    5      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    4    5    6      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    5    6    7      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    6    7    2      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    7    2    3      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0    9   10   11      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   10   11   12      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   11   12   13      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   12   13   14      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   13   14    9      0.0582
  H    1.0906564  1    120.000000  0    180.000000  0   14    9   10      0.0582

   2  1   12   3   4   5   6   7   9  10  11  12  13  14
  15  1   16  17  18  19  20  21  22  23  24  25  26

    SYMMETRY CHARGE=2     noxyz 1scf  mndo     VECTORS
 Point group should be D7d
 
 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
  H    1.1027026  1      0.000000  0      0.000000  0    1    0    0      0.1429
  H    1.1027026  0     51.428571  0      0.000000  0    1    2    0      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    3    2      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    4    3      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    5    4      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    6    5      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    1    7    6      0.1429
 XX    3.0000000  0     90.000000  0     90.000000  0    1    2    3
  H    1.1027026  0     90.000000  0    180.000000  1    9    1    2      0.1429
  H    1.1027026  0     51.428571  0     90.000000  0    9   10    1      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   11   10      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   12   11      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   13   12      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   14   13      0.1429
  H    1.1027026  0     51.428571  0    180.000000  0    9   15   14      0.1429

   2  1    3   4   5   6   7   8  10  11  12  13  14  15  16

    noxyz 1scf       VECTORS  mndo         SYMMETRY
 Ethylene Point group should be D2h
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.0799
  C    1.3347077  1      0.000000  0      0.000000  0    1    0    0     -0.0799
  H    1.0891126  1    123.190632  1      0.000000  0    2    1    0      0.0399
  H    1.0891126  0    123.190632  0      0.000000  0    1    2    3      0.0399
  H    1.0891126  0    123.190632  0    180.000000  0    1    2    3      0.0399
  H    1.0891126  0    123.190632  0      0.000000  0    2    1    5      0.0399

   3  1    4   5   6
   3  2    4   5   6

   vectors     noxyz 1scf   SYMMETRY mndo 
 Boron trifluoride Point group should be D3h

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1757
  B    1.31604149  1    0.0000000  0    0.0000000  0    1    0    0      0.5270
  F    1.31604149  0  120.0000000  0    0.0000000  0    2    1    0     -0.1757
  F    1.31604149  0  120.0000000  0  180.0000000  0    2    1    3     -0.1757

    2,    1,    3,
    2,    1,    4,

   OLDGEO     noxyz FORCE mndo 


        noxyz 1scf      mndo   VECTORS SYMMETRY
 Cyclobutane Point group should be D4h
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.0336
  C    1.5491495  1      0.000000  0      0.000000  0    1    0    0     -0.0336
  C    1.5491495  0     90.000067  1      0.000000  0    1    2    0     -0.0336
  C    1.5491495  0     45.000155  1   -179.983371  1    3    2    1     -0.0336
  H    1.1046989  1    114.681543  1    117.357503  1    1    2    3      0.0168
  H    1.1046997  1    114.700397  1   -117.385395  1    1    2    3      0.0168
  H    1.1047547  1    114.678734  1   -117.340859  1    4    2    1      0.0168
  H    1.1047532  1    114.697668  1    117.394245  1    4    2    1      0.0168
  H    1.1047294  1    114.694911  1    117.370321  1    2    1    3      0.0168
  H    1.1047239  1    114.677730  1   -117.374968  1    2    1    3      0.0168
  H    1.1047253  1    114.677515  1    117.372645  1    3    1    2      0.0168
  H    1.1047311  1    114.695164  1   -117.370972  1    3    1    2      0.0168

   2  1    3   4

  CHARGE=-1 VECTORS    noxyz 1scf       PM3
 Dicyclopentadienyl magnesium Point group should be D5h
 
  C    0.0000000  0      2.000000  0      2.000000  0    0    0    0     -0.2638
  C    1.4088283  1      0.000000  0      0.000000  0    1    0    0     -0.2638
  C    1.4088643  1    107.996299  1      0.000000  0    2    1    0     -0.2638
  C    1.4087794  1    108.006685  1     -0.001593  1    1    2    3     -0.2638
  C    1.4088422  1    107.995791  1      0.001087  1    4    1    2     -0.2638
  H    1.0846023  1    125.993637  1    179.999522  1    1    2    3      0.0638
  H    1.0846255  1    125.991264  1   -179.998908  1    2    1    3      0.0638
  H    1.0846387  1    126.003960  1   -179.999385  1    3    2    1      0.0638
  H    1.0846321  1    125.997283  1   -179.999068  1    4    1    2      0.0638
  H    1.0846206  1    125.998461  1    179.998457  1    5    4    1      0.0638

              noxyz 1scf  VECTORS  mndo  SYMMETRY
 Benzene Point group should be D6h
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.0593
  C    1.4065850  1      0.000000  0      0.000000  0    1    0    0     -0.0593
  C    1.4065850  0    120.000000  0      0.000000  0    2    1    0     -0.0593
  C    1.4065850  0    120.000000  0      0.000000  0    3    2    1     -0.0593
  C    1.4065850  0    120.000000  0      0.000000  0    4    3    2     -0.0593
  C    1.4065850  0    120.000000  0      0.000000  0    5    4    3     -0.0593
  H    1.0903243  1    120.000000  0    180.000000  0    1    6    5      0.0593
  H    1.0903243  0    120.000000  0    180.000000  0    5    6    1      0.0593
  H    1.0903243  0    120.000000  0    180.000000  0    2    1    6      0.0593
  H    1.0903243  0    120.000000  0    180.000000  0    6    1    2      0.0593
  H    1.0903243  0    120.000000  0    180.000000  0    3    2    1      0.0593
  H    1.0903243  0    120.000000  0    180.000000  0    4    3    2      0.0593

   2  1    3   4   5   6
   7  1    8   9  10  11  12

  oldgeo    noxyz force let  mndo 


       noxyz 1scf vectors   CHARGE=1 mndo 
  Tropyllium Point group should be D7h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.0327
  C    1.4059285  1      0.000000  0      0.000000  0    1    0    0      0.0330
  C    1.4059973  1    128.558516  1      0.000000  0    2    1    0      0.0329
  C    1.4059369  1    128.565925  1      0.000000  0    3    2    1      0.0329
  C    1.4059680  1    128.575054  1      0.000000  0    4    3    2      0.0329
  C    1.4058990  1    128.580242  1      0.000000  0    5    4    3      0.0329
  C    1.4059295  1    128.562578  1      0.000000  0    6    5    4      0.0330
  H    1.1000517  1    115.700480  1    180.000000  0    1    2    3      0.1099
  H    1.1000431  1    115.727676  1    180.000000  0    2    3    4      0.1100
  H    1.1000365  1    115.721196  1    180.000000  0    3    4    5      0.1100
  H    1.1000849  1    115.710685  1    180.000000  0    4    5    6      0.1100
  H    1.1000609  1    115.711207  1    180.000000  0    5    6    7      0.1100
  H    1.1000483  1    115.709446  1    180.000000  0    6    7    1      0.1100
  H    1.1000384  1    115.718650  1    180.000000  0    7    1    2      0.1100

 CHARGE=2 VECTORS    noxyz 1SCF     SYMMETRY mndo 
 C8H8(++) Point group should be D8h
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.0976
  C    1.4122798  1      0.000000  0      0.000000  0    1    0    0      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    2    1    0      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    3    2    1      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    4    3    2      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    5    4    3      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    6    5    4      0.0976
  C    1.4122798  0    135.000000  0      0.000000  0    7    6    5      0.0976
  H    1.1102000  1    112.500000  0    180.000000  0    1    2    3      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    2    3    4      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    3    4    5      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    4    5    6      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    5    6    7      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    6    7    8      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    7    8    1      0.1524
  H    1.1102000  0    112.500000  0    180.000000  0    8    1    2      0.1524

   2  1    3   4   5   6   7   8
   9  1   10  11  12  13  14  15  16

           noxyz 1scf           VECTORS SYMMETRY mndo 
 Duodecahydroxy neopentane Point group should be T
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.4397
  C    1.6397945  1      0.000000  0      0.000000  0    1    0    0     -0.0598
  C    1.6397945  0    109.471221  0      0.000000  0    2    1    0      0.4397
  C    1.6397945  0    109.471221  0    120.000000  0    2    1    3      0.4397
  C    1.6397945  0    109.471221  0   -120.000000  0    2    1    3      0.4397
  O    1.4022823  1    112.068434  1     44.659282  1    1    2    3     -0.3644
  O    1.4022823  0    112.068434  0    164.659282  0    1    2    3     -0.3644
  O    1.4022823  0    112.068434  0    -75.340718  0    1    2    3     -0.3644
  O    1.4022823  0    112.068434  0     44.659282  0    3    2    4     -0.3644
  O    1.4022823  0    112.068434  0    164.659282  0    3    2    4     -0.3644
  O    1.4022823  0    112.068434  0    -75.340718  0    3    2    4     -0.3644
  O    1.4022823  0    112.068434  0     44.659282  0    4    2    5     -0.3644
  O    1.4022823  0    112.068434  0    164.659282  0    4    2    5     -0.3644
  O    1.4022823  0    112.068434  0    -75.340718  0    4    2    5     -0.3644
  O    1.4022823  0    112.068434  0     44.659282  0    5    2    1     -0.3644
  O    1.4022823  0    112.068434  0    164.659282  0    5    2    1     -0.3644
  O    1.4022823  0    112.068434  0    -75.340718  0    5    2    1     -0.3644
  H    0.9476501  1    115.421771  1    107.211284  1    6    1    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0    7    1    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0    8    1    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0    9    3    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   10    3    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   11    3    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   12    4    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   13    4    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   14    4    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   15    5    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   16    5    2      0.2229
  H    0.9476501  0    115.421771  0    107.211284  0   17    5    2      0.2229

   2  1    3   4   5
   6  1    7   8   9  10  11  12  13  14  15  16  17
   6  2    7   8   9  10  11  12  13  14  15  16  17
  18  1   19  20  21  22  23  24  25  26  27  28  29
  18  2   19  20  21  22  23  24  25  26  27  28  29
  18  3   19  20  21  22  23  24  25  26  27  28  29
   6  3    9  12  15
   6  7    7  10  13  16
   6 11    8  11  14  17

      noxyz 1scf  vectors  SYMMETRY   CHARGE=1  mndo 
  H(+).6H2O Point group should be Th
 
  H    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.9147
  O    2.2804566  1      0.000000  0      0.000000  0    1    0    0     -0.3749
  O    2.2804566  0     90.000000  0      0.000000  0    1    2    0     -0.3749
  O    2.2804566  0     90.000000  0    180.000000  0    1    3    2     -0.3749
  O    2.2804566  0     90.000000  0    180.000000  0    1    4    3     -0.3749
  O    2.2804566  0     90.000000  0     90.000000  0    1    2    3     -0.3749
  O    2.2804566  0     90.000000  0    -90.000000  0    1    2    3     -0.3749
  H    0.9435740  1    126.350468  1      0.000000  0    2    1    3      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    2    1    3      0.1946
  H    0.9435740  0    126.350468  0      0.000000  0    3    1    6      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    3    1    6      0.1946
  H    0.9435740  0    126.350468  0      0.000000  0    4    1    3      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    4    1    3      0.1946
  H    0.9435740  0    126.350468  0      0.000000  0    5    1    6      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    5    1    6      0.1946
  H    0.9435740  0    126.350468  0      0.000000  0    6    1    2      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    6    1    2      0.1946
  H    0.9435740  0    126.350468  0      0.000000  0    7    1    2      0.1946
  H    0.9435740  0    126.350468  0    180.000000  0    7    1    2      0.1946

   2  1    3   4   5   6   7
   8  1    9  10  11  12  13  14  15  16  17  18  19
   8  2    9  10  11  12  13  14  15  16  17  18  19

    vectors SYMMETRY mndo 
 Methane    Point group should be Td
 
   H  0 0                           0.0296
   C    1.088221 1    0.000000 0    0.000000 0   1  0  0     -0.1183
   H    1.088221 0  109.471221 0    0.000000 0   2  1  0      0.0296
   H    1.088221 0  109.471221 0 -120.000000 0   2  1  3      0.0296
   H    1.088221 0  109.471221 0  120.000000 0   2  1  3      0.0296
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
    2,    1,    3,
    2,    1,    4,
    2,    1,    5,

 pulay SCFCRT=1.D-8 charge=2  mndo     NOXYZ 1scf VECTORS SYMMETR
 (Unstable system) Point group should be Td 
   (truncated tetrahedron, 12 equivalent points)
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 XX    1.39823911  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.39823911  0  109.4712210  0    0.0000000  0    2    1    0
 XX    1.39823911  0  109.4712210  0  120.0000000  0    2    1    3
 XX    1.39823911  0  109.4712210  0 -120.0000000  0    2    1    3
  C    1.00413482  1  109.7399429  1   60.0000000  0    1    2    3      0.0340
  C    1.00413482  0  109.7399429  0  180.0000000  0    1    2    3     -0.0415
  C    1.00413482  0  109.7399429  0  -60.0000000  0    1    2    3      0.0028
  C    1.00413482  0  109.7399429  0   60.0000000  0    3    2    4     -0.0409
  C    1.00413482  0  109.7399429  0  180.0000000  0    3    2    4      0.0026
  C    1.00413482  0  109.7399429  0  -60.0000000  0    3    2    4      0.0425
  C    1.00413482  0  109.7399429  0   60.0000000  0    4    2    5      0.0342
  C    1.00413482  0  109.7399429  0  180.0000000  0    4    2    5     -0.0412
  C    1.00413482  0  109.7399429  0  -60.0000000  0    4    2    5      0.0024
  C    1.00413482  0  109.7399429  0   60.0000000  0    5    2    1     -0.0405
  C    1.00413482  0  109.7399429  0  180.0000000  0    5    2    1      0.0031
  C    1.00413482  0  109.7399429  0  -60.0000000  0    5    2    1      0.0426
 
   2  1    3   4   5
   6  1    7   8   9  10  11  12  13  14  15  16  17
   6  2    7   8   9  10  11  12  13  14  15  16  17
 
                  noxyz 1scf        mndo     VECTORS  SYMMETRY
 Tetracosanehydroxy  Cubane (C8(OH)24) Point group should be O 
 
  C    0.0000000  0      8.000000  0      8.000000  0    0    0    0     -0.0305
  C    1.5957505  1      0.000000  0      0.000000  0    1    0    0     -0.0305
  C    1.5957505  0     90.000000  0      0.000000  0    2    1    0     -0.0305
  C    1.5957505  0     90.000000  0      0.000000  0    3    2    1     -0.0305
  C    1.5957505  0     90.000000  0     90.000000  0    1    2    3     -0.0305
  C    1.5957505  0     90.000000  0      0.000000  0    5    1    2     -0.0305
  C    1.5957505  0     90.000000  0      0.000000  0    6    2    3     -0.0305
  C    1.5957505  0     90.000000  0      0.000000  0    7    3    4     -0.0305
  C    1.5719739  1    144.736000  0    180.000000  0    1    3    7      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    2    4    8      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    3    1    5      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    4    2    6      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    5    7    3      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    6    8    4      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    7    5    1      0.4751
  C    1.5719739  0    144.736000  0    180.000000  0    8    6    2      0.4751
  O    1.4034874  1    111.981230  1     47.229949  1    9    1    2     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0    9    1    2     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0    9    1    2     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   10    2    3     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   10    2    3     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   10    2    3     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   11    3    4     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   11    3    4     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   11    3    4     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   12    4    1     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   12    4    1     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   12    4    1     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   13    5    6     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   13    5    6     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   13    5    6     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   14    6    7     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   14    6    7     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   14    6    7     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   15    7    8     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   15    7    8     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   15    7    8     -0.3704
  O    1.4034874  0    111.981230  0     47.229949  0   16    8    7     -0.3704
  O    1.4034874  0    111.981230  0    167.229949  0   16    8    7     -0.3704
  O    1.4034874  0    111.981230  0    -72.770051  0   16    8    7     -0.3704
  H    0.9467009  1    115.488105  1    109.273857  1   17    9    1      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   18    9    1      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   19    9    1      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   20   10    2      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   21   10    2      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   22   10    2      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   23   11    3      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   24   11    3      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   25   11    3      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   26   12    4      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   27   12    4      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   28   12    4      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   29   13    5      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   30   13    5      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   31   13    5      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   32   14    6      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   33   14    6      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   34   14    6      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   35   15    7      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   36   15    7      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   37   15    7      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   38   16    8      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   39   16    8      0.2222
  H    0.9467009  0    115.488105  0    109.273857  0   40   16    8      0.2222

   2  1    6   3   4   5   6   7   8
   9  1   10  11  12  13  14  15  16
  17  1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
  17  1   34  35  36  37  38  39  40
  17  2   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
  17  2   34  35  36  37  38  39  40
  17  3   20  23  26  29  32  35  38
  17  7   18  21  24  27  30  33  36  39
  17 11   19  22  25  28  31  34  37  40
  41  1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
  41  1   58  59  60  61  62  63  64
  41  2   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
  41  2   58  59  60  61  62  63  64
  41  3   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
  41  3   58  59  60  61  62  63  64

      noxyz 1scf symmetry vectors  mndo 
 Sulfur hexafluoride Point group should be Oh
 
  F    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.3613
  S    1.6599291  1      0.000000  0      0.000000  0    1    0    0      2.1678
  F    1.6599318  0     90.000000  0      0.000000  0    2    1    0     -0.3613
  F    1.6599210  0     90.000000  0    180.000000  0    2    3    1     -0.3613
  F    1.6599246  0     90.000000  0    180.000000  0    2    4    3     -0.3613
  F    1.6599171  0     90.000000  0     90.000000  0    2    3    4     -0.3613
  F    1.6599254  0     90.000000  0    -90.000000  0    2    3    4     -0.3613

 2 1 3 4 5 6 7

              noxyz 1scf vectors symmetry  mndo 
 Cubane  Point group should be Oh     

   C  0 0                          -0.0923
   C    1.565601 1    0.000000 0    0.000000 0   1  0  0     -0.0923
   C    1.565601 0   90.000000 0    0.000000 0   2  1  0     -0.0923
   C    1.565601 0   90.000000 0    0.000000 0   3  2  1     -0.0923
   C    1.565601 0   90.000000 0   90.000000 0   1  2  3     -0.0923
   C    1.565601 0   90.000000 0    0.000000 0   5  1  2     -0.0923
   C    1.565601 0   90.000000 0    0.000000 0   6  2  3     -0.0923
   C    1.565601 0   90.000000 0    0.000000 0   7  3  4     -0.0923
   H    1.085640 1  144.736000 0  180.000000 0   1  3  7      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   2  4  8      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   3  1  5      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   4  2  6      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   5  7  3      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   6  8  4      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   7  5  1      0.0923
   H    1.085640 0  144.736000 0  180.000000 0   8  6  2      0.0923
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
    2,    1,    6,
    2,    1,    3,
    2,    1,    4,
    2,    1,    5,
    2,    1,    6,
    2,    1,    7,
    2,    1,    8,
    9,    1,   10,
    9,    1,   11,
    9,    1,   12,
    9,    1,   13,
    9,    1,   14,
    9,    1,   15,
    9,    1,   16,

  1scf  NOXYZ SYMMETRY VECTORS mndo 
  (unstable system)   Point group should be Oh (truncated octohedron)
 
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 XX    2.04202494  1    0.0000000  0    0.0000000  0    1    0    0
 XX    2.04202494  0   90.0000000  0    0.0000000  0    2    1    0
 XX    2.04202494  0   90.0000000  0  180.0000000  0    2    3    1
 XX    2.04202494  0   90.0000000  0  180.0000000  0    2    4    3
 XX    2.04202494  0   90.0000000  0   90.0000000  0    2    3    4
 XX    2.04202494  0   90.0000000  0  -90.0000000  0    2    3    4
  C    1.06177370  1   90.0000000  0    0.0000000  0    1    2    3      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    1    2    3      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    1    2    3      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    1    2    3      0.0000
  C    1.06177370  0   90.0000000  0    0.0000000  0    3    2    1      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    3    2    1      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    3    2    1      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    3    2    1      0.0000
  C    1.06177370  0   90.0000000  0    0.0000000  0    4    2    3      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    4    2    3      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    4    2    3      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    4    2    3      0.0000
  C    1.06177370  0   90.0000000  0    0.0000000  0    5    2    4      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    5    2    4      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    5    2    4      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    5    2    4      0.0000
  C    1.06177370  0   90.0000000  0    0.0000000  0    6    2    3      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    6    2    3      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    6    2    3      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    6    2    3      0.0000
  C    1.06177370  0   90.0000000  0    0.0000000  0    7    2    3      0.0000
  C    1.06177370  0   90.0000000  0   90.0000000  0    7    2    3      0.0000
  C    1.06177370  0   90.0000000  0  180.0000000  0    7    2    3      0.0000
  C    1.06177370  0   90.0000000  0  -90.0000000  0    7    2    3      0.0000
 
   2  1    3   4   5   6   7
   8  1    9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24
   8  1   25  26  27  28  29  30  31

               NOXYZ 1scf VECTORS  mndo SYMMETRY open(4,3)
 Unstable system: Point group should be Oh (Truncated cube)
 
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 XX    3.42794389  1    0.0000000  0    0.0000000  0    1    0    0
 XX    3.42794389  0   90.0000000  0    0.0000000  0    2    1    0
 XX    3.42794389  0   90.0000000  0    0.0000000  0    3    2    1
 XX    3.42794389  0   90.0000000  0   90.0000000  0    1    2    3
 XX    3.42794389  0   90.0000000  0    0.0000000  0    5    1    2
 XX    3.42794389  0   90.0000000  0    0.0000000  0    6    2    3
 XX    3.42794389  0   90.0000000  0    0.0000000  0    7    3    4
  C    1.04712222  1    0.0000000  0    0.0000000  0    1    2    3      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    1    4    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    1    5    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    2    1    5      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    2    3    5      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    2    6    5      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    3    2    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    3    4    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    3    7    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    4    3    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    4    1    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    4    8    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    5    1    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    5    8    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    5    6    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    6    5    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    6    2    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    6    7    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    7    6    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    7    3    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    7    8    2      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    8    5    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    8    4    1      0.0000
  C    1.04712222  0    0.0000000  0    0.0000000  0    8    7    1      0.0000
 
   2  1    6   3   4   5   6   7   8
   9  1   10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25
   9  1   26  27  28  29  30  31  32
 
 pulay SCFCRT=1.D-8 charge=2     NOXYZ  mndo 1scf VECTORS SYMMETR
 (Unstable system) Point group should be Oh with 12 equivalent points 
 
 XX    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 XX    0.99823911  1    0.0000000  0    0.0000000  0    1    0    0
 XX    0.99823911  0  109.4712210  0    0.0000000  0    2    1    0
 XX    0.99823911  0  109.4712210  0  120.0000000  0    2    1    3
 XX    0.99823911  0  109.4712210  0 -120.0000000  0    2    1    3
  C    1.00413482  1  109.7399429  1   60.0000000  0    1    2    3      0.0340
  C    1.00413482  0  109.7399429  0  180.0000000  0    1    2    3     -0.0415
  C    1.00413482  0  109.7399429  0  -60.0000000  0    1    2    3      0.0028
  C    1.00413482  0  109.7399429  0   60.0000000  0    3    2    4     -0.0409
  C    1.00413482  0  109.7399429  0  180.0000000  0    3    2    4      0.0026
  C    1.00413482  0  109.7399429  0  -60.0000000  0    3    2    4      0.0425
  C    1.00413482  0  109.7399429  0   60.0000000  0    4    2    5      0.0342
  C    1.00413482  0  109.7399429  0  180.0000000  0    4    2    5     -0.0412
  C    1.00413482  0  109.7399429  0  -60.0000000  0    4    2    5      0.0024
  C    1.00413482  0  109.7399429  0   60.0000000  0    5    2    1     -0.0405
  C    1.00413482  0  109.7399429  0  180.0000000  0    5    2    1      0.0031
  C    1.00413482  0  109.7399429  0  -60.0000000  0    5    2    1      0.0426
 
   2  1    3   4   5
   6  1    7   8   9  10  11  12  13  14  15  16  17
   6  2    7   8   9  10  11  12  13  14  15  16  17
 
allvecs 1scf vectors    PM3   precise       noxyz 
 H60, with pentagons rotated 10 degrees to give point-group `I'
 (C) FUJITSU LIMITED 1993. All rights reserved
 XX    0.0 0      0.000000  0      0.000000  0    0    0    0
 XX    3.4 1      0.000000  0      0.000000  0    1    0    0
 XX    3.4 0    108.000000  0      0.000000  0    1    2    0
 XX    3.4 0    108.000000  0      0.000000  0    2    1    3
 XX    3.4 0    108.000000  0     63.434948823  0    2    1    3
 XX    3.4 0    108.000000  0    -63.434948823  0    1    2    3
 XX    3.4 0    108.000000  0    -63.434948823  0    1    6    2
 XX    3.4 0    108.000000  0     63.434948823  0    1    3    2
 XX    3.4 0    108.000000  0      0.000000  0    5    2    1
 XX    3.4 0    108.000000  0      0.000000  0    3    1    2
 XX    3.4 0    108.000000  0    -63.434948823  0    3    1    2
 XX    3.4 0    108.000000  0     63.434948823  0    4    2    1
  H    1.2 1     90.000000  0     10.000000  0    1   12    6      0.0000
  H    1.2 0     90.000000  0     72.000000  0    1   12   13      0.0000
  H    1.2 0     90.000000  0    144.000000  0    1   12   13      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    1   12   13      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    1   12   13      0.0000
  H    1.2 0     90.000000  0     10.000000  0    2   11    5      0.0000
  H    1.2 0     90.000000  0     72.000000  0    2   11   18      0.0000
  H    1.2 0     90.000000  0    144.000000  0    2   11   18      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    2   11   18      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    2   11   18      0.0000
  H    1.2 0     90.000000  0     10.000000  0    3    5    6      0.0000
  H    1.2 0     90.000000  0     72.000000  0    3    5   23      0.0000
  H    1.2 0     90.000000  0    144.000000  0    3    5   23      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    3    5   23      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    3    5   23      0.0000
  H    1.2 0     90.000000  0     10.000000  0    4    6    5      0.0000
  H    1.2 0     90.000000  0     72.000000  0    4    6   28      0.0000
  H    1.2 0     90.000000  0    144.000000  0    4    6   28      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    4    6   28      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    4    6   28      0.0000
  H    1.2 0     90.000000  0     10.000000  0    5    3    4      0.0000
  H    1.2 0     90.000000  0     72.000000  0    5    3   33      0.0000
  H    1.2 0     90.000000  0    144.000000  0    5    3   33      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    5    3   33      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    5    3   33      0.0000
  H    1.2 0     90.000000  0     10.000000  0    6    4    1      0.0000
  H    1.2 0     90.000000  0     72.000000  0    6    4   38      0.0000
  H    1.2 0     90.000000  0    144.000000  0    6    4   38      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    6    4   38      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    6    4   38      0.0000
  H    1.2 0     90.000000  0     10.000000  0    7    9    1      0.0000
  H    1.2 0     90.000000  0     72.000000  0    7    9   43      0.0000
  H    1.2 0     90.000000  0    144.000000  0    7    9   43      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    7    9   43      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    7    9   43      0.0000
  H    1.2 0     90.000000  0     10.000000  0    8   10    1      0.0000
  H    1.2 0     90.000000  0     72.000000  0    8   10   48      0.0000
  H    1.2 0     90.000000  0    144.000000  0    8   10   48      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    8   10   48      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    8   10   48      0.0000
  H    1.2 0     90.000000  0     10.000000  0    9    7    5      0.0000
  H    1.2 0     90.000000  0     72.000000  0    9    7   53      0.0000
  H    1.2 0     90.000000  0    144.000000  0    9    7   53      0.0000
  H    1.2 0     90.000000  0   -144.000000  0    9    7   53      0.0000
  H    1.2 0     90.000000  0    -72.000000  0    9    7   53      0.0000
  H    1.2 0     90.000000  0     10.000000  0   10    8   11      0.0000
  H    1.2 0     90.000000  0     72.000000  0   10    8   58      0.0000
  H    1.2 0     90.000000  0    144.000000  0   10    8   58      0.0000
  H    1.2 0     90.000000  0   -144.000000  0   10    8   58      0.0000
  H    1.2 0     90.000000  0    -72.000000  0   10    8   58      0.0000
  H    1.2 0     90.000000  0     10.000000  0   11    2    9      0.0000
  H    1.2 0     90.000000  0     72.000000  0   11    2   63      0.0000
  H    1.2 0     90.000000  0    144.000000  0   11    2   63      0.0000
  H    1.2 0     90.000000  0   -144.000000  0   11    2   63      0.0000
  H    1.2 0     90.000000  0    -72.000000  0   11    2   63      0.0000
  H    1.2 0     90.000000  0     10.000000  0   12    1    4      0.0000
  H    1.2 0     90.000000  0     72.000000  0   12    1   68      0.0000
  H    1.2 0     90.000000  0    144.000000  0   12    1   68      0.0000
  H    1.2 0     90.000000  0   -144.000000  0   12    1   68      0.0000
  H    1.2 0     90.000000  0    -72.000000  0   12    1   68      0.0000

         noxyz 1scf vectors  CHARGE=-2  mndo  SYMMETRY
  B12H12(=) Ion Point group should be Ih
 
  B    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.1361
  B    1.8167053  1      0.000000  0      0.000000  0    1    0    0     -0.1361
  B    1.8167053  0     60.000000  0      0.000000  0    1    2    0     -0.1361
  B    1.8167053  0     60.000000  0   -138.189685  0    1    2    3     -0.1361
  B    1.8167053  0    108.000000  0    100.812317  0    4    1    2     -0.1361
  B    1.8167053  0    108.000000  0   -100.812317  0    3    1    2     -0.1361
  B    1.8167053  0    108.000000  0   -100.812317  0    1    2    3     -0.1361
  B    1.8167053  0    108.000000  0    -63.434948  0    5    4    1     -0.1361
  B    1.8167053  0     60.000000  0    100.812317  0    8    5    4     -0.1361
  B    1.8167053  0     60.000000  0    100.812317  0    7    1    2     -0.1361
  B    1.8167053  0    108.000000  0     37.377368  0    2    1    3     -0.1361
  B    1.8167053  0     60.000000  0    100.812317  0   11    2    1     -0.1361
  H    1.1659691  1    121.717474  0    110.905158  0    1    2    3     -0.0306
  H    1.1659691  0    121.717474  0   -110.905158  0    2    1    3     -0.0306
  H    1.1659691  0    121.717474  0   -148.282526  0    8    5    4     -0.0306
  H    1.1659691  0    121.717474  0    110.905158  0    9    8    5     -0.0306
  H    1.1659691  0    121.717474  0    110.905157  0    3    1    2     -0.0306
  H    1.1659691  0    121.717474  0   -110.905157  0    4    1    2     -0.0306
  H    1.1659691  0    121.717474  0    148.282526  0    5    4    1     -0.0306
  H    1.1659691  0    121.717474  0   -148.282526  0    6    3    1     -0.0306
  H    1.1659691  0    121.717474  0   -148.282526  0    7    1    2     -0.0306
  H    1.1659691  0    121.717474  0    110.905158  0   10    7    1     -0.0306
  H    1.1659691  0    121.717474  0   -148.282526  0   11    2    1     -0.0306
  H    1.1659691  0    121.717474  0    110.905158  0   12   11    2     -0.0306

   2  1    3   4   5   6   7   8   9  10  11  12
  13  1   14  15  16  17  18  19  20  21  22  23  24

     noxyz 1scf  SYMMETRY  VECTORS  mndo 
 C20H20 Point group should be Ih
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.0262
  C    1.5552802  1      0.000000  0      0.000000  0    1    0    0     -0.0262
  C    4.0717756  1     90.000000  0      0.000000  0    2    1    0     -0.0262
  C    1.5552802  0     90.000000  0      0.000000  0    3    2    1     -0.0262
  C    2.5164965  1     71.999999  0    -58.282526  0    1    2    3     -0.0262
  C    2.5164965  0     71.999999  0     58.282526  0    1    2    3     -0.0262
  C    1.5552802  0    119.999999  0   -100.812317  0    6    1    2     -0.0262
  C    1.5552802  0    119.999999  0    100.812317  0    5    1    2     -0.0262
  C    2.5164965  0    119.999999  0    -20.905158  0    1    2    3     -0.0262
  C    1.5552802  0     71.999999  0    100.812317  0    9    1    2     -0.0262
  C    2.5164965  0    119.999999  0    -20.905158  0    2    1    3     -0.0262
  C    1.5552802  0     71.999999  0    100.812317  0   11    2    1     -0.0262
  C    1.5552802  0     35.999999  0    179.999996  0    5    1    2     -0.0262
  C    1.5552802  0     72.000000  0      0.000000  0    5    1    2     -0.0262
  C    1.5552802  0     35.999999  0   -179.999996  0    6    1    2     -0.0262
  C    1.5552802  0     72.000000  0      0.000000  0    6    1    2     -0.0262
  C    1.5552802  0    107.999998  0     37.377366  0    8    5    1     -0.0262
  C    1.5552802  0    107.999998  0    -79.187682  0    8    5    1     -0.0262
  C    1.5552802  0    107.999998  0    -37.377366  0    7    6    1     -0.0262
  C    1.5552802  0    107.999998  0     79.187682  0    7    6    1     -0.0262
  H    1.1092452  1    180.000000  0     90.000000  0    1    3    4      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    2    4    3      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    3    1    4      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    4    2    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    5    7    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    6    8    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    7    5    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    8    6    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0    9   11    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   10   12    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   11    9    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   12   10    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   13   20    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   14   19    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   15   18    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   16   17    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   17   16    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   18   15    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   19   14    1      0.0262
  H    1.1092452  0    180.000000  0     90.000000  0   20   13    1      0.0262

   2  1    4   7   8  10  12  13  14  15  16  17  18  19  20
   5  1    6   9  11
  21  1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
  21  1   38  39  40

 noxyz  1scf C.I.=(5,2)  MECI  VECTORS mndo 
 Fluoroacetylene Point group should be C(infinity)v
 
  F    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.1570
  C    1.3501477  1      0.000000  0      0.000000  0    1    0    0     -0.1571
  C    1.2151261  1    180.000000  0      0.000000  0    2    1    0     -0.1571
  H    1.0501997  1    180.000000  0      0.000000  0    3    2    1      0.1571

 noxyz   1scf C.I.=(5,2)  MECI  VECTORS mndo 
 Acetylene Point group should be D(infinity)h
 
  H    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.1570
  C    1.0501477  1      0.000000  0      0.000000  0    1    0    0     -0.1571
  C    1.2151261  1    180.000000  0      0.000000  0    2    1    0     -0.1571
  H    1.0501997  1    180.000000  0      0.000000  0    3    2    1      0.1571

  oldgeo force let mndo


          noxyz 1scf meci vectors  OPEN(4,4)  mndo geo-ok    
  Carbon atom Point group should be R3
 +-+-+- End of point-group test
  c

 1SCF  C.I.=2 MECI LARGE VECTORS DENSITY & HCORE  mndo FOCK ENPART  ITRY=40 
 MULLIK LOCAL PI BONDS 1electron DEBUG GRADIENTS COMPFG denout
   CALCULATED HEAT OF FORMATION SHOULD BE = -33.017 KCAL
  XX    0.000000  0    0.000000  0    0.000000  0    0    0    0
   H    1.000000  0    0.000000  0    0.000000  0    1    0    0      -0.0009
   C    1.106060  1  180.000000  0  180.000000  0    2    1    0       0.2921
   H    1.106071  1  112.948031  1  180.000000  0    3    2    1      -0.0010
   O    1.216607  1  123.532498  1  180.000000  0    3    2    4      -0.2902
  XX    0.978174  1  118.749470  1  180.000000  0    3    2    4
   0    0.000000  0    0.000000  0    0.000000  0    0    0    0
  1SCF T=23M GRADIENTS MOLDAT PL EIGS ITER TIMES C.I.=3  mndo MECI VECTORS ENPART +
      DEBUG large precise
      1SCF - TEST MNDO CALCULATION OF FORMALDEHYDE +large
   CALCULATED HEAT OF FORMATION SHOULD BE = -39.840 KCAL
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0033
  C    1.10390369  1    0.0000000  0    0.0000000  0    1    0    0      0.2397
  H    1.10390270  1  113.8849973  1    0.0000000  0    2    1    0      0.0033
  O    1.22690361  1  123.0572608  1 -179.9999108  1    2    1    3     -0.2464
 
 SPIN LOCAL ENPART UHF TRIPLET  mndo 
      1SCF - UHF TRIPLET TEST MNDO CALCULATION OF FORMALDEHYDE
    CALCULATED HEAT OF FORMATION SHOULD BE = 15.693
  XX    0.000000  0    0.000000  0    0.000000  0    0    0    0
   H    1.000000  0    0.000000  0    0.000000  0    1    0    0       0.1199
   C    1.087803  1  180.000000  0  180.000000  0    2    1    0      -0.1975
   H    1.086619  1  121.677600  1 -179.315636  1    3    2    1       0.1190
   O    1.298843  1  119.396428  1  177.755070  1    3    2    4      -0.0413
  XX    0.960000  1  117.708168  1  179.427042  1    3    2    4
   0    0.000000  0    0.000000  0    0.000000  0    0    0    0
   0scf aigout symmetry mndo 
  Formaldehyde                             
   Verify that Gaussian Z-matrix is correct in the output
   o
   c 1.2 1
   h 1.1 1 120 1 0 0 2 1
   h 1.1 0 120 0 180 0 2 1 3
 
   3 1 4
   3 2 4
 
  POLAR DEBUG ANALYT GNORM=0.02 T=30M  EXTERNAL=port.parameters PM3 &
     graph dep ef
 External param's turn PM3 into AM1 HEAT:  -31.5213 (Note: ANALYT)
  XX    0.000000  0    0.000000  0    0.000000  0    0    0    0
   H    1.000000  0    0.000000  0    0.000000  0    1    0    0      -0.0011
   C    1.106118  1  180.000000  0  180.000000  0    2    1    0       0.2923
   H    1.106135  1  112.894927  1  180.000000  0    3    2    1      -0.0011
   O    1.216395  1  123.560741  1  180.000000  0    3    2    4      -0.2901
  XX    2.166435  0  150.770198  0    0.000000  0    3    2    4
   0    0.000000  0    0.000000  0    0.000000  0    0    0    0
*
*
*
*
*******************************************************************************
*
*  When MOPAC2002 is modified, either to change the functionality or to
*  port it to a new platform,  there must be a way to ensure that the program
*  is not damaged.  This test, "port.dat", is designed to use as many lines of 
*  the program  MOPAC2002 as possible.  When the test is run, about 85% of the 
*  program is used.
*
*  To perform the validation test, first generate an output file that is known 
*  to be valid.  Then run port.dat using the program to be validated.  Finally,
*  compare the results of the two calculations.
*
*  To help with the comparison, two utilities are provided.  These are
*  "fastdif" and "diffout".
*
*  "fastdif" does a fast but incomplete comparison of the two files.  
*  It searches for interesting lines in both files, and compares them.
*
*  "diffout" is slower.  It compares the two files, and excludes differences
*  that are not important for validation.  It will generate some differences,
*  even with a valid output; these are due to differences involving time.
*
*  A port or change is valid if the differences generated by "diffout" are
*  not important.  Of course, that is a value call, and a validation test should
*  only be done by someone who knows what they are doing! 
*
*  
*******************************************************************************
*
*  The Parametric Molecular Electrostatic Potential.  By default, the X-Y plane
*  at Z=0 is used. has only been parameterized for AM1
*
*  MINMEP : Print minima inplot.
*  PRTMEP : Output data for "esplot" to use.
*
 1scf  AM1 
 Formaldehyde (Cross-section in plane of molecule)
 Generate a 2-D grid ofpotentials for `esplot' to use
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2759
  C    1.22732374  1    0.0000000  0    0.0000000  0    1    0    0      0.1384
  H    1.11047287  1  122.2253516  1    0.0000000  0    2    1    0      0.0688
  H    1.11048351  1  122.2158646  1  179.9998136  1    2    1    3      0.0687

*
*  PMEPR : Extra data specifying the plane to be used is required after the geometry
*
 1scf AM1 
 Formaldehyde (Cross-section in plane 2 Angstroms above the plane of molecule)
 Generate a 2-D grid ofpotentials for `esplot' to use
  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2759
  C    1.22732374  1    0.0000000  0    0.0000000  0    1    0    0      0.1384
  H    1.11047287  1  122.2253516  1    0.0000000  0    2    1    0      0.0688
  H    1.11048351  1  122.2158646  1  179.9998136  1    2    1    3      0.0687

*
*  Charge on a CH3 depends on charge specified by CHARGE=n keyword -
*  if CHARGE=-1, CH3 is CH3(-), if CHARGE=1, CH3 is CH3(+).
*
   RELSCF=0.1     CHARGE=1  1SCF  large mndo
       FINAL HEAT OF FORMATION SHOULD BE = 234.713 KCAL

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1140
 XX    1.17796762  1    0.0000000  0    0.0000000  0    1    0    0
  C    0.70949451  1   90.0000000  0    0.0000000  0    2    1    0      0.1817
  C    0.70949727  1   90.0000000  0  180.0000000  0    2    1    3      0.1817
  H    1.09820481  1  122.1733848  1   95.9234225  1    3    2    1      0.1307
  H    1.09821103  1  122.1661882  1  -95.9216694  1    3    2    1      0.1307
  H    1.09821086  1  122.1664773  1   95.9211950  1    4    2    1      0.1307
  H    1.09820461  1  122.1736628  1  -95.9229807  1    4    2    1      0.1307

*
*  Use all the Cartesian symmetry functions
*
  symmetry large cartab mndo
Methane,       HEAT of formation should be -11.961 Kcal
Cartesian coordinates, Cartesian coordinate calculation
C 0 0 0 0 0 0
h 0.7 1 0.7 0 0.7 0
h 0.7 0 -.7 0 -.7 0
h -.7 0 0.7 0 -.7 0
h -.7 0 -.7 0 0.7 0

2 1 3
2 4 4 5
2 9 2 5
2 12 3 4
2 14 2 4
2 17 3 5

*
*
* Test of 2-D solid state.  
 1scf  gradients  
          FINAL HEAT OF FORMATION SHOULD BE 54.692 KCAL
 Simple 2-D system. One cycloC4H4, in CH units, at corners of a 20 A square with two HCl at symmetry points
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX    10.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
 XX    10.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
 XX    10.00000000 +0   90.0000000 +0  180.0000000 +0     2     1     3
 XX    10.00000000 +0  180.0000000 +0    0.0000000 +0     1     2     3
 XX    10.00000000 +0   90.0000000 +0    0.0000000 +0     5     1     3
 XX    10.00000000 +0   90.0000000 +0  180.0000000 +0     5     1     3
  C     1.02727677 +1   40.9383841 +1    0.0000000 +0     3     2     1
  H     1.05284572 +1  171.6622354 +1  180.0000000 +0     8     3     2
  C     1.02615865 +1   40.9745042 +1    0.0000000 +0     4     3     1
  H     1.05286168 +1  171.7163105 +1  180.0000000 +0    10     4     2
  C     1.02750424 +1   40.9360607 +1    0.0000000 +0     6     5     1
  H     1.05287474 +1  171.6753851 +1  180.0000000 +0    12     6     5
  C     1.02641074 +1   41.0076829 +1    0.0000000 +0     7     5     1
  H     1.05288509 +1  171.7275772 +1  180.0000000 +0    14     7     5
 Cl     1.27286516 +1   90.0000000 +0   90.0000000 +0     1     2     3
  H     6.00000000 +0   90.0000000 +0   90.0000000 +0     3     2     1
 Cl     1.27317457 +1  180.0000000 +0    0.0000000 +0    17     3     2
 Tv    20.00000000 +0    0.0000000 +0    0.0000000 +0     1     2     3
 Tv    20.00000000 +0   90.0000000 +0    0.0000000 +0     1     2     3
  
*
* Check re-orthogonalization, re-localization, local MOs
*
denout   1SCF   pl  LOCAL HCORE mndo
     FINAL HEAT OF FORMATION SHOULD BE     116.2194

H
C 1.1 0
C 1.2 0 180 0 0 0 2 1
C 1.5 0 180 0 0 0 3 2 1
C 1.2 0 180 0 0 0 4 3 2
H 1.1 0 180 0 0 0 5 4 3

   oldens  1SCF  pl  mndo
     FINAL HEAT OF FORMATION SHOULD BE     116.2194

H
C 1.1 0
C 1.2 0 180 0 0 0 2 1
C 1.5 0 180 0 0 0 3 2 1
C 1.2 0 180 0 0 0 4 3 2
H 1.1 0 180 0 0 0 5 4 3

   RELSCF=0.1  CHARGE=-1  1SCF  gradients  field(1.0,0.0,0.0) mndo
      FINAL HEAT OF FORMATION SHOULD BE =   -16.87 KCAL

  H    0.0000000  0     0.0000000  0     0.0000000  0     -0.1979
  C    0.9005356  1     0.7094945  0     0.0000000  0      0.2852
  C    2.1943079  1     0.1034781  1     0.0000000  0     -0.7831
  H    0.6984645  1     1.3516224  1     0.9023243  1     -0.1292
  H    0.6992613  1     1.3518077  1    -0.9020378  1     -0.1285
  H    2.7038261  1    -0.1619101  1    -0.9168109  1     -0.0233
  H    2.7005659  1    -0.1694127  1     0.9163972  1     -0.0232

*
*  
*
  LOCAL BONDS PI OPT-B & PM3  


 N(    1 THR*  1)   0.000000  0   0.000000  0    0.000000  0     0     0     0
 C(    2 THR*  1)   1.468218  1   0.000000  0    0.000000  0     1     0     0
 C(    3 THR*  1)   1.545857  1 106.065863  1    0.000000  0     2     1     0
 O(    4 THR*  1)   1.219434  1 125.047688  1  -67.995228  1     3     2     1
 C(    5 THR   1)   1.579666  1 116.434640  1 -126.689146  1     2     1     3
 O(    6 THR   1)   1.403018  1 107.403544  1  -49.209840  1     5     2     1
 C(    7 THR   1)   1.553916  1 113.068622  1 -172.391245  1     5     2     1
 H(    8 THR*  1)   1.008323  1 110.193398  1 -159.128584  1     1     2     3
 H(    9 THR*  1)   1.008332  1 111.493260  1   83.762464  1     1     2     3
 H(   10 THR   1)   0.946866  1 111.561255  1  163.489791  1     6     5     2
 H(   11 THR*  1)   1.123006  1 106.772847  1  113.380346  1     2     1     3
 H(   12 THR   1)   1.127604  1 108.569940  1   69.303093  1     5     2     1
 H(   13 THR   1)   1.109398  1 110.858564  1  177.942756  1     7     5     2
 H(   14 THR   1)   1.108017  1 112.398682  1   57.478075  1     7     5     2
 H(   15 THR   1)   1.108003  1 110.785601  1  -63.450258  1     7     5     2
 H(   16 THR*  1)   1.109910  1 113.509062  1  111.245261  1     3     2     1

   RELSCF=0.1     CHARGE=1  1SCF mndo
       FINAL HEAT OF FORMATION SHOULD BE = 234.713 KCAL

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1140
 XX    1.17796762  1    0.0000000  0    0.0000000  0    1    0    0
  C    0.70949451  1   90.0000000  0    0.0000000  0    2    1    0      0.1817
  C    0.70949727  1   90.0000000  0  180.0000000  0    2    1    3      0.1817
  H    1.09820481  1  122.1733848  1   95.9234225  1    3    2    1      0.1307
  H    1.09821103  1  122.1661882  1  -95.9216694  1    3    2    1      0.1307
  H    1.09821086  1  122.1664773  1   95.9211950  1    4    2    1      0.1307
  H    1.09820461  1  122.1736628  1  -95.9229807  1    4    2    1      0.1307

*
* Test of the effect of using only a few atoms in the SCF.  In the first
* SCF, all atoms are used.  Then, if "RAPID" is present, only the atoms
* flagged by a "1" and the atoms they are attached to, are used in the
* subsequent SCFs
*
     nomm Cycles=4 TIMES PLS PM3 


  N    0.00000000  0     0.0000000  0     0.0000000  0    0    0    0 -0.0671
  C    1.45812000  0     0.0000000  0     0.0000000  0    1    0    0 -0.1009
  C    1.52986000  0   108.2311100  0     0.0000000  0    2    1    0  0.2452
  O    1.23746000  0   117.7897000  0   -32.3851300  0    3    2    1 -0.4640
  C    1.52889000  0   107.9251000  0  -117.1509000  0    2    1    3  0.0186
  O    1.40442000  0   103.0890400  0   -59.3369100  0    5    2    1 -0.3125
  C    1.52928000  0   116.0188300  0   170.9283800  0    5    2    1 -0.1677
  H    1.01200000  0   109.4504800  0   179.9922300  0    1    2    3  0.0505
  H    1.01196000  0   109.5593600  0    59.8054000  0    1    2    3  0.0843
  H    0.94821000  0   109.5147100  0   179.9983100  0    6    5    2  0.1923
  H    1.08968000  0   110.7159300  0   121.5259000  0    2    1    3  0.0873
  H    1.09086000  0   107.1495300  0    53.2967500  0    5    2    1  0.0634
  H    1.08972000  0   109.4929300  0  -179.9643100  0    7    5    2  0.0553
  H    1.09041000  1   109.4315400  1    59.9915100  1    7    5    2  0.0460
  H    1.09027000  1   109.4798500  1   -59.9143900  1    7    5    2  0.0749
  H    1.03504000  1   115.5903700  1   147.6673300  1    3    2    1  0.0772

    1SCF mndo
Use MOPAC format.
         FINAL HEAT OF FORMATION SHOULD BE -32.904 KCAL
 O
 C 1.21644 1
 H 1.10628 1 123.5540 1 0 0 2 1 
 H 1.10577 1 123.5260 1  180.000 0      2     1     3

  xyz  1SCF  mndo

         FINAL HEAT OF FORMATION SHOULD BE -32.904 KCAL
 O
 C 1.21644 1
 H 1.10628 1 123.5540 1 0 0 2 1 
 H 1.10577 1 123.5260 1  180.000 0      2     1     3

          CYCLES=1  


  H    0.000000  0   0.000000  0    0.000000  0     0     0     0  0.0179
  C    1.000000  0   0.000000  0    0.000000  0     1     0     0 -0.0781
  H    1.000000  0 109.000000  0    0.000000  0     2     1     0  0.0201
  H    1.000000  0 109.000000  0  120.000000  0     2     1     3  0.0201
  H    1.000000  1 109.000000  0 -120.000000  0     2     1     3  0.0201
  H    3.000000  1 150.000000  1  150.000000  1     1     2     3  0.0178
  C    1.000000  1 150.000000  1   90.000000  1     6     1     2 -0.0779
  H    1.000000  1 109.000000  1    0.000000  1     7     6     1  0.0200
  H    1.000000  1 109.000000  1  120.000000  1     7     6     1  0.0200
  H    1.000000  1 109.000000  1 -120.000000  1     7     6     1  0.0200
  H    3.000000  1 150.000000  1  150.000000  1     3     1     2  0.0178
  C    1.000000  1 150.000000  1   90.000000  1    11     1     2 -0.0778
  H    1.000000  1 109.000000  1    0.000000  1    12    11     1  0.0200
  H    1.000000  1 109.000000  1  120.000000  1    12    11     1  0.0200
  H    1.000000  1 109.000000  1 -120.000000  1    12    11     1  0.0200

*
*  The rules for generating Lewis structures do not work for nitric acid.
*  Therefore an artificial bond is defined between two of the oxygens.
*
   Gradients  1SCF mndo
Nitric acid
                 MOPAC HEAT OF FORMATION = -17.594 KCAL
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2380
  O    0.96206133  1    0.0000000  0    0.0000000  0    1    0    0     -0.2190
  N    1.33960333  1  113.9802278  1    0.0000000  0    2    1    0      0.5960
  O    1.20224513  1  115.0806846  1  180.0000000  0    3    2    1     -0.2667
  O    1.21088384  1  118.4026027  1    0.0000000  0    3    2    1     -0.3483

*
*  Conversion from mixed coordinates to internal coordinates
*
nomm   int 0scf

Crambinmin.dat
  N(    1 THR*  1)   0.000000  0     0.0000  0     0.0000  0    0    0    0 -0.0
  C(    2 THR*  1)   1.480569  1     0.0000  0     0.0000  0    1    0    0 -0.0
  C(    3 THR*  1)   1.986256  1   1.437554  1   0.000000  0                 0.2
 XX(    4 THR*  1)   1.223821  1   123.3852  1   -48.0835  1    3    2    1 -0.4
  C(    5 THR   1)   1.567357  1   113.6500  1  -119.7024  1    2    1    3  0.0
  O(    6 THR   1)   1.416758  1   106.9708  1   -49.9262  1    5    2    1 -0.3
  C(    7 THR   1)   1.527330  1   112.1386  1  -170.6906  1    5    2    1 -0.1
  H(    8 THR*  1)   0.997414  0   109.8001  0  -177.4392  0    1    2    3  0.0
  H(    9 THR*  1)   0.998869  0   110.3233  0    61.6296  0    1    2    3  0.0
  H(   10 THR   1)   0.956625  0   105.7597  0   171.2314  0    6    5    2  0.2
  H(   11 THR*  1)   1.119290  0   105.9236  0   120.0578  0    2    1    3  0.0
  H(   12 THR   1)   1.121219  0   109.2312  0    67.3673  0    5    2    1  0.0
  H(   13 THR   1)   1.101847  0   111.0100  0   175.8359  0    7    5    2  0.0
  H(   14 THR   1)   1.098002  0   112.0751  0    55.9043  0    7    5    2  0.0
  H(   15 THR   1)   1.098310  0   111.5593  0   -65.2698  0    7    5    2  0.0
  N(   16 THR*  2)   3.118420  1   1.715129  1   0.813018  1                -0.0
  C(   17 THR*  2)   3.835601  1   3.007614  1   0.699441  1                -0.1
  C(   18 THR*  2)   5.341133  1   2.701941  1   0.625915  1                 0.2
 XX(   19 THR*  2)   1.229348  1   124.4187  1   -44.5578  1   18   17   16 -0.4
  C(   20 THR   2)   1.554330  1   115.5368  1   104.3965  1   17   16    3  0.1
  O(   21 THR   2)   1.414887  1   108.8672  1    44.1819  1   20   17   16 -0.3
  C(   22 THR   2)   1.525719  1   110.6474  1   -81.8551  1   20   17   16 -0.2
  H(   23 THR*  2)   0.996704  0   116.4567  0   -44.1166  0   16    3    2  0.0
  H(   24 THR   2)   0.952245  0   107.8359  0  -142.3664  0   21   20   17  0.2
  H(   25 THR*  2)   1.126545  0   107.3588  0   -15.1333  0   17   16    3  0.1
  H(   26 THR   2)   1.120001  0   108.6315  0   158.3929  0   20   17   16  0.0
 XX(   27 THR   2)   1.101986  0   111.5552  0  -177.4089  0   22   20   17  0.0
  H(   28 THR   2)   1.100305  0   112.4823  0    62.2224  0   22   20   17  0.0
  H(   29 THR   2)   1.100529  0   111.4023  0   -57.9036  0   22   20   17  0.0
  H(   30 CYS*  3)   6.076256  1   3.476911  1  -0.285488  1                -0.0

*
*  Conversion from mixed coordinates to Cartesian coordinates
*
  NOMM Xyz 0scf   

Crambinmin.dat
  N(    1 THR*  1)   0.000000  0     0.0000  0     0.0000  0    0    0    0 -0.0
  C(    2 THR*  1)   1.480569  1     0.0000  0     0.0000  0    1    0    0 -0.0
  C(    3 THR*  1)   1.986256  1   1.437554  1   0.000000  0                 0.2
 XX(    4 THR*  1)   1.223821  1   123.3852  1   -48.0835  1    3    2    1 -0.4
  C(    5 THR   1)   1.567357  1   113.6500  1  -119.7024  1    2    1    3  0.0
  O(    6 THR   1)   1.416758  1   106.9708  1   -49.9262  1    5    2    1 -0.3
  C(    7 THR   1)   1.527330  1   112.1386  1  -170.6906  1    5    2    1 -0.1
  H(    8 THR*  1)   0.997414  0   109.8001  0  -177.4392  0    1    2    3  0.0
  H(    9 THR*  1)   0.998869  0   110.3233  0    61.6296  0    1    2    3  0.0
  H(   10 THR   1)   0.956625  0   105.7597  0   171.2314  0    6    5    2  0.2
  H(   11 THR*  1)   1.119290  0   105.9236  0   120.0578  0    2    1    3  0.0
  H(   12 THR   1)   1.121219  0   109.2312  0    67.3673  0    5    2    1  0.0
  H(   13 THR   1)   1.101847  0   111.0100  0   175.8359  0    7    5    2  0.0
  H(   14 THR   1)   1.098002  0   112.0751  0    55.9043  0    7    5    2  0.0
  H(   15 THR   1)   1.098310  0   111.5593  0   -65.2698  0    7    5    2  0.0
  N(   16 THR*  2)   3.118420  1   1.715129  1   0.813018  1                -0.0
  C(   17 THR*  2)   3.835601  1   3.007614  1   0.699441  1                -0.1
  C(   18 THR*  2)   5.341133  1   2.701941  1   0.625915  1                 0.2
 XX(   19 THR*  2)   1.229348  1   124.4187  1   -44.5578  1   18   17   16 -0.4
  C(   20 THR   2)   1.554330  1   115.5368  1   104.3965  1   17   16    3  0.1
  O(   21 THR   2)   1.414887  1   108.8672  1    44.1819  1   20   17   16 -0.3
  C(   22 THR   2)   1.525719  1   110.6474  1   -81.8551  1   20   17   16 -0.2
  H(   23 THR*  2)   0.996704  0   116.4567  0   -44.1166  0   16    3    2  0.0
  H(   24 THR   2)   0.952245  0   107.8359  0  -142.3664  0   21   20   17  0.2
  H(   25 THR*  2)   1.126545  0   107.3588  0   -15.1333  0   17   16    3  0.1
  H(   26 THR   2)   1.120001  0   108.6315  0   158.3929  0   20   17   16  0.0
 XX(   27 THR   2)   1.101986  0   111.5552  0  -177.4089  0   22   20   17  0.0
  H(   28 THR   2)   1.100305  0   112.4823  0    62.2224  0   22   20   17  0.0
  H(   29 THR   2)   1.100529  0   111.4023  0   -57.9036  0   22   20   17  0.0
  H(   30 CYS*  3)   6.076256  1   3.476911  1  -0.285488  1                -0.0

*
* Test of point charges at large distances
*
  xyz gradients  1SCF pl mndo
        FINAL HEAT OF FORMATION SHOULD BE -111.53021 KCAL

F
+ 10.0 1
F 20.0 1
+ 30.0 1

 charge=2 xyz gradients  1SCF  mndo
        FINAL HEAT OF FORMATION SHOULD BE  260.304

+
+ 1.5 1
N 12 1 180 1  0 0 2 1
H 1.1 1 109 1 0 1 3 2 1
H 1.1 1 109 1 120 1 3 2 4
H 1.1 1 109 1 -120 1 3 2 4

1SCF GRADIENTS  PM3   PRECISE
    ALUMINUM TRIFLUORIDE HEAT OF FORM'N = -291.495

 Al    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.9062
  F    1.64420670  1    0.0000000  0    0.0000000  0    1    0    0     -0.3021
  F    1.64420331  1  120.0000000  0    0.0000000  0    1    2    0     -0.3021
  F    1.64420330  1  120.0000000  0  180.0000000  0    1    2    3     -0.3021

  1SCF GRADIENTS PM3
             AsH3 HEAT OF FORMATION (PM3) = 12.674

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1231
 As    1.52029753  1    0.0000000  0    0.0000000  0    1    0    0      0.3692
  H    1.52029753  0   94.2310997  1    0.0000000  0    2    1    0     -0.1231
  H    1.52029753  0   94.2310997  0   94.5691785  1    2    1    3     -0.1231

  1SCF GRADIENTS     PRECISE  PM3
              BEO  HEAT OF FORMATION (PM3)= 53.035

 Be    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.6262
  O    1.30396223  1    0.0000000  0    0.0000000  0    1    0    0     -0.6262

  1SCF GRADIENTS PM3
            BiCl3 HEAT OF FORMATION (PM3) =-42.627

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3177
 Bi    2.41956778  1    0.0000000  0    0.0000000  0    1    0    0      0.9530
 Cl    2.41956778  0   99.9327771  1    0.0000000  0    2    1    0     -0.3177
 Cl    2.41956778  0   99.9327771  0 -102.0275944  1    2    1    3     -0.3177

  1SCF GRADIENTS PM3
           CF4  HEAT OF FORMATION (PM3) = -225.127

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.1148
  C    1.33676783  1    0.0000000  0    0.0000000  0    1    0    0      0.4592
  F    1.33676783  0  109.4712210  0    0.0000000  0    2    1    0     -0.1148
  F    1.33676783  0  109.4712210  0 -120.0000000  0    2    1    3     -0.1148
  F    1.33676783  0  109.4712210  0  120.0000000  0    2    1    3     -0.1148

     PM3  1SCF GRADIENTS
 CH3Mg(+) plus `-' Sparkle
          MOPAC HEAT OF FORMATION (PM3) =   85.908 Kcal/mol
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0511
  C    1.09010703  1    0.0000000  0    0.0000000  0    1    0    0     -0.3265
  H    1.08959674  1  109.0903241  1    0.0000000  0    2    1    0      0.0515
  H    1.08958072  1  108.9245831  1  118.7733610  1    2    1    3      0.0514
 Mg    1.87589707  1  109.6918152  1 -120.6639843  1    2    1    3      1.1725
  -    2.14551299  1  179.9525839  1 -119.9478257  1    5    2    1     -1.0000

 pm3  1SCF gradients
 CH3(-) plus `+' Sparkle
          MOPAC HEAT OF FORMATION (PM3) = -143.279 Kcal/mol
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0856
  C    1.10603454  1    0.0000000  0    0.0000000  0    1    0    0      0.2904
  H    1.10583781  1  106.6384131  1    0.0000000  0    2    1    0     -0.0853
  H    1.10844264  1  106.2925788  1  113.3213651  1    2    1    3     -0.1001
  O    1.33314730  1  112.4303841  1 -123.4704205  1    2    1    3     -1.0194
  +    2.29558363  1  162.9970939  1 -120.0000407  1    5    2    1      1.0000

  PM3   gradients         1SCF 
        METHANE  HEAT OF FORMATION (PM3) = -13.026

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0276
  C    1.08701794  1    0.0000000  0    0.0000000  0    1    0    0     -0.1104
  H    1.08701784  0  109.4712210  0    0.0000000  0    2    1    0      0.0276
  H    1.08701784  0  109.4712210  0 -120.0000000  0    2    1    3      0.0276
  H    1.08701784  0  109.4712210  0  120.0000000  0    2    1    3      0.0276

  1SCF GRADIENTS PM3
  CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.068

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2589
  C    1.18062398  1    0.0000000  0    0.0000000  0    1    0    0      0.5177
  O    1.18062388  0  180.0000000  0    0.0000000  0    2    1    0     -0.2589

 PM3  1SCF 
                 HEAT OF FORMATION (PM3)= -487.259

  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3986
  C    1.57213863  1    0.0000000  0    0.0000000  0    1    0    0      0.3994
  O    1.22393245  1  124.8996435  1    0.0000000  0    2    1    0     -0.4430
  O    1.30734823  1  116.5444146  1  178.7343170  1    2    1    3     -0.9553
  O    1.22359273  1  125.0885828  1   13.9290154  1    1    2    3     -0.4423
  O    1.30772220  1  116.5371830  1 -167.0516205  1    1    2    3     -0.9573
 ++    3.32871140  1   76.4012369  1 -172.8365470  1    1    2    3      2.0000

  1SCF GRADIENTS PM3
            CdCl2 HEAT OF FORMATION (PM3) =-48.597

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.6788
 Cd    2.22528115  1    0.0000000  0    0.0000000  0    1    0    0      1.3577
 Cl    2.22528115  0  179.9984315  1    0.0000000  0    2    1    0     -0.6788

  1SCF GRADIENTS  PM3
         GaCl3   HEAT OF FORMATION (PM3) = -79.653

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3498
 Ga    1.89393359  1    0.0000000  0    0.0000000  0    1    0    0      1.0494
 Cl    1.89393359  0  119.9951462  1    0.0000000  0    2    1    0     -0.3498
 Cl    1.89393359  0  119.9951462  0 -179.9947259  1    2    1    3     -0.3498

 GRADIENTS PM3   1SCF 
          GeF4  HEAT OF FORMATION (PM3) = -290.252

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2596
 Ge    1.69830511  1    0.0000000  0    0.0000000  0    1    0    0      1.0385
  F    1.69830511  0  109.4712210  0    0.0000000  0    2    1    0     -0.2596
  F    1.69830511  0  109.4712210  0 -120.0000000  0    2    1    3     -0.2596
  F    1.69830511  0  109.4712210  0  120.0000000  0    2    1    3     -0.2596

  1SCF GRADIENTS PM3
             H2S  HEAT OF FORMATION (PM3) = -0.916

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0161
  S    1.29038446  1    0.0000000  0    0.0000000  0    1    0    0      0.0323
  H    1.29038446  0   93.5129095  1    0.0000000  0    2    1    0     -0.0161

  1SCF GRADIENTS PM3      PRECISE
              HBr  HEAT OF FORMATION (PM3) = 5.307

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.1235
 Br    1.47071078  1    0.0000000  0    0.0000000  0    1    0    0     -0.1235

  1SCF GRADIENTS PM3    PRECISE
            HCl  HEAT OF FORMATION (PM3) = -20.468

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0970
 Cl    1.26757270  1    0.0000000  0    0.0000000  0    1    0    0     -0.0970

  1SCF GRADIENTS PM3
           HgCl2 HEAT OF FORMATION (PM3) = -32.665

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3439
 Hg    2.24467548  1    0.0000000  0    0.0000000  0    1    0    0      0.6879
 Cl    2.24467608  1  179.9984266  1    0.0000000  0    2    1    0     -0.3439

 PM3  1SCF PRECISE              GRADIENTS
             ICL  HEAT OF FORMATION (PM3) = 10.776

  I    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0116
 Cl    2.19170235  1    0.0000000  0    0.0000000  0    1    0    0     -0.0116

    1SCF PM3   GRADIENTS
 Methyl Potassium
 Methyl Potassium HEAT OF FORMATION, PM3 = -62.562
  K    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      1.0000
  C    1.99272726  1    0.0000000  0    0.0000000  0    1    0    0     -1.1308
  H    1.09174832  1  113.0660465  1    0.0000000  0    2    1    0      0.0436
  H    1.09173408  1  113.0633818  1  120.0227280  1    2    1    3      0.0436
  H    1.09172975  1  113.0395432  1 -119.9875316  1    2    1    3      0.0436

   PRECISE  1SCF PM3  GRADIENTS
 Methyl lithium
  Methyl Lithium HEAT OF FORMATION (PM3) =  25.582
 Li    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.3763
  C    1.92655799  1    0.0000000  0    0.0000000  0    1    0    0     -0.4829
  H    1.09519581  1  111.5304796  1    0.0000000  0    2    1    0      0.0355
  H    1.09519581  1  111.5304796  1  120.0000000  1    2    1    3      0.0355
  H    1.09519581  1  111.5304796  1 -120.0000000  1    2    1    3      0.0355

    1SCF PM3   GRADIENTS
 Methyl Sodium
    Methyl Sodium HEAT OF FORMATION, PM3 = -84.140
 Na    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      1.0000
  C    1.69134096  1    0.0000000  0    0.0000000  0    1    0    0     -1.1958
  H    1.09217302  1  113.2998033  1    0.0000000  0    2    1    0      0.0653
  H    1.09216068  1  113.2955853  1  120.0164820  1    2    1    3      0.0653
  H    1.09215072  1  113.2838825  1 -119.9911771  1    2    1    3      0.0653

    1SCF GRADIENTS  PM3
 Magnesium Difluoride
       FINAL HEAT OF FORMATION SHOULD BE  -160.686 KCAL
  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3525
 Mg    1.76236683  1    0.0000000  0    0.0000000  0    1    0    0      0.7051
  F    1.76236683  0  110.2033751  1    0.0000000  0    2    1    0     -0.3525

  1SCF GRADIENTS PM3    PRECISE
         AMMONIA  HEAT OF FORMATION (PM3) = -3.074

  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0065
 XX    0.99948023  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    0.99948023  1  110.8656089  1  180.0000000  0    1    2    3     -0.0022
  H    0.99948023  1  110.8656089  0   60.0000000  0    1    2    3     -0.0022
  H    0.99948023  1  110.8656089  0  -60.0000000  0    1    2    3     -0.0022

  1SCF PM3
               HEAT OF FORMATION (PM3) =   105.096

  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.8336
  N    1.61183804  1    0.0000000  0    0.0000000  0    1    0    0      0.6677
  H    1.00071710  1  107.7148712  1    0.0000000  0    2    1    0      0.0045
  H    1.00068286  1  107.7693584  1  118.5816302  1    2    1    3      0.0042
  H    1.03991734  1  111.7605429  1 -120.6765631  1    2    1    3      0.2779
  H    1.01136939  1  109.9801006  1   59.7033121  1    1    2    3      0.1368
  H    1.01136391  1  109.9757856  1 -178.6490592  1    1    2    3      0.1367
  H    0.99854614  1  104.9578372  1  -59.4757895  1    1    2    3     -0.0616
 --    2.40903190  1   75.1474766  1  120.5181301  1    1    2    3     -2.0000

  1SCF GRADIENTS PM3
           PH3  HEAT OF FORMATION (PM3) =   +0.218

  P    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.4899
 XX    1.32392725  1    0.0000000  0    0.0000000  0    1    0    0
 XX    1.00000000  0  120.0000000  0    0.0000000  0    2    1    0
  H    1.32392725  1   59.9226023  1  180.0000000  0    1    2    3     -0.1633
  H    1.32392725  0   59.9226023  0   60.0000000  0    1    2    3     -0.1633
  H    1.32392725  0   59.9226023  0  -60.0000000  0    1    2    3     -0.1633

 GRADIENTS PM3  1SCF 
          PbF4  HEAT OF FORMATION (PM3) = -147.683

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3655
 Pb    1.97690100  1    0.0000000  0    0.0000000  0    1    0    0      1.4622
  F    1.97690100  0  109.4712210  0    0.0000000  0    2    1    0     -0.3655
  F    1.97690100  0  109.4712210  0 -120.0000000  0    2    1    3     -0.3655
  F    1.97690100  0  109.4712210  0  120.0000000  0    2    1    3     -0.3655

  1SCF GRADIENTS PM3
           SbCl3 HEAT OF FORMATION (PM3) = -72.452

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3000
 Sb    2.32027585  1    0.0000000  0    0.0000000  0    1    0    0      0.8998
 Cl    2.32027585  0   97.0243431  1    0.0000000  0    2    1    0     -0.2999
 Cl    2.32027585  0   97.0243431  0  -97.9990812  1    2    1    3     -0.2999

  1SCF GRADIENTS PM3
           SeCl2 HEAT OF FORMATION (PM3) = -38.022

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0491
 Se    2.16381593  1    0.0000000  0    0.0000000  0    1    0    0      0.0982
 Cl    2.16381593  0   99.6794427  1    0.0000000  0    2    1    0     -0.0491

 GRADIENTS PM3   1SCF 
          SiF4  HEAT OF FORMATION (PM3) = -390.577

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2999
 Si    1.58042349  1    0.0000000  0    0.0000000  0    1    0    0      1.1997
  F    1.58042349  0  109.4712210  0    0.0000000  0    2    1    0     -0.2999
  F    1.58042349  0  109.4712210  0 -120.0000000  0    2    1    3     -0.2999
  F    1.58042349  0  109.4712210  0  120.0000000  0    2    1    3     -0.2999

 GRADIENTS PM3  1SCF 
          SnF4  HEAT OF FORMATION (PM3) = -217.248

  F    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3669
 Sn    1.89286474  1    0.0000000  0    0.0000000  0    1    0    0      1.4677
  F    1.89286474  0  109.4712210  0    0.0000000  0    2    1    0     -0.3669
  F    1.89286474  0  109.4712210  0 -120.0000000  0    2    1    3     -0.3669
  F    1.89286474  0  109.4712210  0  120.0000000  0    2    1    3     -0.3669

  1SCF      GRADIENTS PM3
             TeH2 HEAT OF FORMATION (PM3) = 23.760

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.0634
 Te    1.67529464  1    0.0000000  0    0.0000000  0    1    0    0      0.1268
  H    1.67529464  0   88.2992985  1    0.0000000  0    2    1    0     -0.0634

                    1SCF   GRADIENTS PM3
            TlCl HEAT OF FORMATION (PM3) = -13.427

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.3672
 Tl    2.48915076  1    0.0000000  0    0.0000000  0    1    0    0      0.3672

   1SCF  PM3       GRADIENTS
 Dimethylzinc  HEAT OF FORMATION (PM3) =     8.190

 Zn    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.2475
  C    1.93681822  1    0.0000000  0    0.0000000  0    1    0    0     -0.3101
  C    1.93682106  1  180.0000000  0    0.0000000  0    1    2    0     -0.3101
  H    1.09528908  1  109.5165096  1    0.0000000  0    2    1    3      0.0621
  H    1.09529633  1  109.5259547  1  120.0000000  0    3    1    4      0.0621
  H    1.09529944  1  109.5183956  1  120.0000000  0    2    1    4      0.0621
  H    1.09532037  1  109.5235655  1 -120.0000000  0    2    1    4      0.0621
  H    1.09527493  1  109.5209214  1 -120.0000000  0    3    1    4      0.0621
  H    1.09526840  1  109.5185321  1  120.0000000  0    3    1    8      0.0621

  EXTERNAL=port.parameters PM3 & DEP

 External param's turn PM3 into AM1 HEAT:  -31.512
  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0000
  C    1.10611800  1    0.0000000  0    0.0000000  0    1    0    0      0.0000
  H    1.10613500  1  112.8949270  1    0.0000000  0    2    1    0      0.0000
  O    1.21639500  1  123.5607410  1  180.0000000  1    2    1    3      0.0000

 setup=try.txt 0scf  NOMM

 runs faster than when the SCF involves the whole system.
  N(    1 THR*  1)   0.000000  0     0.0000  0     0.0000  0    0    0    0
  C(    2 THR*  1)   1.491262  0     0.0000  0     0.0000  0    1    0    0
  C(    3 THR*  1)   1.549715  0   107.1515  0     0.0000  0    2    1    0
  O(    4 THR*  1)   1.226044  0   122.7430  0   -33.6089  0    3    2    1
  C(    5 THR   1)   1.562095  0   110.8331  0  -118.5947  0    2    1    3
  O(    6 THR   1)   1.419611  0   105.4717  0   -62.7286  0    5    2    1
  C(    7 THR   1)   1.523680  0   114.3569  0   175.0446  0    5    2    1
  H(    8 THR*  1)   1.000487  0   109.6864  0    59.7567  0    1    2    3
  H(    9 THR*  1)   1.119237  0   110.0743  0   121.5605  0    2    1    3
  H(   10 THR   1)   0.947225  0   107.5031  0  -179.7244  0    6    5    2
  H(   11 THR   1)   1.121103  0   108.0314  0    53.2315  0    5    2    1
  H(   12 THR   1)   1.098900  0   111.1156  0  -179.9300  0    7    5    2
  H(   13 THR   1)   1.098676  0   111.5902  0    60.0093  0    7    5    2
  H(   14 THR   1)   1.098602  0   111.1817  0   -60.3906  0    7    5    2
  H(   15 THR*  1)   0.997803  0   109.4023  0  -179.9739  0    1    2    3
  N(   16 THR*  2)   1.398016  0   116.1848  0   147.4115  0    3    2    1
  C(   17 THR*  2)   1.483879  0   122.9972  0   179.2355  0   16    3    2
  C(   18 THR   2)   1.557290  1   110.4057  1   128.7720  1   17   16    3
  O(   19 THR   2)   1.422869  1   107.8782  1    59.2954  1   18   17   16
  C(   20 THR   2)   1.535062  1   110.7839  1   -59.5121  1   18   17   16
  C(   21 THR*  2)   1.536906  0   110.6386  0  -106.6674  0   17   16    3
  O(   22 THR*  2)   1.207019  0   123.2916  0   -34.6950  0   21   17   16
  H(   23 THR*  2)   0.996693  0   121.3404  0    -1.0474  0   16    3    2
  H(   24 THR   2)   0.945857  1   107.6824  1  -179.7122  1   19   18   17
  H(   25 THR   2)   1.115337  1   111.1842  1   177.9578  1   18   17   16
  H(   26 THR   2)   1.098112  1   110.6308  1   -60.2412  1   20   18   17
  H(   27 THR   2)   1.096806  1   110.9351  1  -179.8824  1   20   18   17
  H(   28 THR   2)   1.098283  1   111.7523  1    60.0527  1   20   18   17
  H(   29 THR*  2)   1.121398  1   108.9381  1    10.2159  1   17   16    3
  H(   30 THR*  2)   1.101265  1   116.1398  1   145.1219  1   21   17   16

 PM3    1SCF  GRADIENTS
 Benzene
  No graphical data output; no M.O.s printed
   C
   C    1.391098 1    0.000000 0    0.000000 0   1  0  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   2  1  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   3  2  1     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   4  3  2     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   5  4  3     -0.1021
   H    1.094749 1  120.000000 0  180.000000 0   1  6  5      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   5  6  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   2  1  6      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   6  1  2      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   3  2  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   4  3  2      0.1021
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
*
*  Test that localized M.O.s are printed.
*
  PM3    1SCF  GRADIENTS  local
 Benzene
  No graphical data output; localized M.O.s printed
   C
   C    1.391098 1    0.000000 0    0.000000 0   1  0  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   2  1  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   3  2  1     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   4  3  2     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   5  4  3     -0.1021
   H    1.094749 1  120.000000 0  180.000000 0   1  6  5      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   5  6  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   2  1  6      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   6  1  2      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   3  2  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   4  3  2      0.1021
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
*
 PM3    1SCF  GRADIENTS vectors
 Benzene
  No graphical data output; Eigenvectors printed
   C
   C    1.391098 1    0.000000 0    0.000000 0   1  0  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   2  1  0     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   3  2  1     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   4  3  2     -0.1021
   C    1.391098 0  120.000000 0    0.000000 0   5  4  3     -0.1021
   H    1.094749 1  120.000000 0  180.000000 0   1  6  5      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   5  6  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   2  1  6      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   6  1  2      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   3  2  1      0.1021
   H    1.094749 0  120.000000 0  180.000000 0   4  3  2      0.1021
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
*
*  Calculate static polarizability.  When  is used, the hyperpolarizabilities
*  are not accurate enough, so only the alpha terms are calculated.
*
           polar mndo
 Formaldehyde
  HEAT OF FORMATION SHOULD BE              -32.107
  O    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.3100
  C    1.2021981  0      0.000000  0      0.000000  0    1    0    0      0.2973
  H    1.0912234  0    121.833130  0      0.000000  0    2    1    0      0.0064
  H    1.0912234  0    121.833130  0    180.000000  0    2    1    3      0.0064

  charge=-1      STATIC    polar mndo
 Formaldehyde
  HEAT OF FORMATION SHOULD BE              -44.842
  O    0.0000000  0      0.000000  0      0.000000  0    0    0    0     -0.3100
  C    1.2021981  0      0.000000  0      0.000000  0    1    0    0      0.2973
  H    1.0912234  0    121.833130  0      0.000000  0    2    1    0      0.0064
  O    1.0912234  0    121.833130  0    180.000000  0    2    1    3      0.0064

     PL PM3  1SCF  GRADIENTS
         FINAL HEAT OF FORMATION SHOULD BE -96.022 KCAL
   Cystein
  N(    1 GLY*  1)   0.000000  0   0.000000  0   0.000000  0                -0.0
  C(    2 GLY*  1)   1.469755  1   0.000000  0   0.000000  0                -0.1
  C(    3 GLY*  1)   2.106612  1   1.373277  1   0.000000  0                 0.3
  O(    4 GLY*  1)   1.567805  1   2.466487  1   0.000589  1                -0.4
  H(    5 GLY*  1)   1.818397  1  -0.565342  1  -0.888506  1                 0.0
  H(    6 GLY*  1)   1.818226  1  -0.565617  1   0.888381  1                 0.0
  H(    7 GLY*  1)  -0.346365  1   0.462431  1   0.813884  1                 0.0
  H(    8 GLY*  1)  -0.346293  1   0.462766  1  -0.813726  1                 0.0
  O(    9 GLY   1)   3.458535  1   1.378802  1  -0.000548  1                -0.3
  H(   10 GLY   1)   3.781276  1   2.274883  1   0.000855  1                 0.2

     XYZ PL PM3  1SCF    
         FINAL HEAT OF FORMATION SHOULD BE -96.022 KCAL
   Cystein
  N(    1 GLY*  1)   0.000100  1   0.000200  1   0.000300  1                -0.0
  C(    2 GLY*  1)   1.469755  1   0.000000  1   0.000400  1                -0.1
  C(    3 GLY*  1)   2.106612  1   1.373277  1   0.000500  1                 0.3
  O(    4 GLY*  1)   1.567805  1   2.466487  1   0.000589  1                -0.4
  H(    5 GLY*  1)   1.818397  1  -0.565342  1  -0.888506  1                 0.0
  H(    6 GLY*  1)   1.818226  1  -0.565617  1   0.888381  1                 0.0
  H(    7 GLY*  1)  -0.346365  1   0.462431  1   0.813884  1                 0.0
  H(    8 GLY*  1)  -0.346293  1   0.462766  1  -0.813726  1                 0.0
  O(    9 GLY   1)   3.458535  1   1.378802  1  -0.000548  1                -0.3
  H(   10 GLY   1)   3.781276  1   2.274883  1   0.000855  1                 0.2

   NSPA=42 1scf  gradients   EPS=80  RSOLV=1.0 DISEX=0.4


  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.4394
  H    0.94436787  1    0.0000000  0    0.0000000  0    1    0    0      0.2198
  H    1.51951877  1   36.4414584  1    0.0000000  0    2    1    0      0.2196

 T=1H XYZ BAR=0.05  SADDLE mndo
   SADDLE CALCULATION, CH2O - HCOH
 FINAL HEAT OF FORMATION SHOULD BE ABOUT 71.7 KCAL/MOL
  O    0.000000  0   0.000000  0    0.000000  0     0     0     0
  C    1.400000  1   0.000000  0    0.000000  0     1     0     0
  H    1.096644  1 121.297223  1    0.000000  0     2     1     0
  H    1.242505  1  62.472319  1 -179.925472  1     1     2     3

  O    0.000000  0   0.000000  0    0.000000  0     0     0     0
  C    1.280713  1   0.000000  0    0.000000  0     1     0     0
  H    1.099753  1 121.054649  1    0.000000  0     2     1     0
  H    1.255308  1  61.763731  1 -179.927917  1     1     2     3

  xyz geo-ok TS mndo


  O    0.000000000  1   0.000000000  1   0.000000000  1  -0.3680
  C    1.280713000  1   0.000000000  1   0.000000000  1  -0.0328
  H    1.848026536  1   0.942131633  1   0.000000000  1   0.0126
  H    0.593896944  1  -1.105930675  1   0.001391356  1   0.3883

   1scf  UHF gradients   EPS=80 mndo


  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.4394
  H    0.94436787  1    0.0000000  0    0.0000000  0    1    0    0      0.2198
  H    1.51951877  1   36.4414584  1    0.0000000  0    2    1    0      0.2196

  AM1 T=3600 C.I.=(3,1) EF   GRAD EPS=80 N**2=2 MECI 
         FINAL HEAT OF FORMATION SHOULD BE -64.802 KCAL

  O    0.000000  0   0.000000  0    0.000000  0     0     0     0 -0.5249
  H    0.958816  1   0.000000  0    0.000000  0     1     0     0  0.2626
  H    1.529353  1  37.060636  1    0.000000  0     2     1     0  0.2623

   debug 1scf AM1 COMPFG


  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.4394
  H    0.94436787  1    0.0000000  0    0.0000000  0    1    0    0      0.2198
  H    1.51951877  1   36.4414584  1    0.0000000  0    2    1    0      0.2196

*
*  Test DERITR - Derivatives calculated by explicit SCFs
*
  geo-ok TRIPLET OPEN(2,5)  1scf pi noanci gradients mndo
 Ethylene, triplet state 

   h
   N    1.420192 1    0.000000 0    0.000000 0   1  0  0     -0.1930
   C    1.080662 1  120.593565 1    0.000000 0   2  1  0      0.0965
   H    1.080662 0  120.593565 0   90.000000 0   1  2  3      0.0965
   +    0.500000 0  120.593565 0  -90.000000 0   1  2  3      0.0965
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
 oldgeo geo-ok  1scf  ms=-1 open(2,5) debug ciosci meci charst mndo
MS=-1

large bonds oldgeo geo-ok 1scf open(4,5) mndo


OPEN(2,3) symoir


c

 1SCF  AM1 CUTOFP=15 dcart debug large deriv PRECISE &
  GRADIENTS GEO-OK SYMMETRY
 Solid H2 
  H    0.000000  0   0.000000  0    0.000000  0                   -0.0016
  H    0.677696  1   0.000000  0    0.000000  0     1              0.0016
  H    2.204835  1  90.000000  0    0.000000  0     1     2       -0.0016
  H    0.677696  0  90.000000  0    0.000000  0     3     1     2  0.0016
  H    2.204835  0  90.000000  0   90.000000  0     1     2     3 -0.0016
  H    0.677696  0  90.000000  0    0.000000  0     5     1     2  0.0016
  H    2.204835  0  90.000000  0  -90.000000  0     3     4     1 -0.0016
  H    0.677696  0  90.000000  0    0.000000  0     7     3     4  0.0016
  H    2.080378  1 180.000000  0    0.000000  0     2     1     3  0.0016
  H    0.677696  0 180.000000  0    0.000000  0     9     2     1 -0.0016
  H    2.080378  0 180.000000  0    0.000000  0     4     3     1  0.0016
  H    0.677696  0 180.000000  0    0.000000  0    11     4     3 -0.0016
  H    2.080378  0 180.000000  0    0.000000  0     6     5     1  0.0016
  H    0.677696  0 180.000000  0    0.000000  0    13     6     5 -0.0016
  H    2.080378  0 180.000000  0    0.000000  0     8     7     1  0.0016
  H    0.677696  0 180.000000  0    0.000000  0    15     8     7 -0.0016
 Tv    9.292654  1   0.000000  0    0.000000  0     1     9    14
 Tv    4.409669  0   0.000000  0    0.000000  0     1     3     4
 Tv    4.409669  0   0.000000  0    0.000000  0     1     5     4

   2  1    4    6    8   10   12   14   16                        
   3  1    5    7
   3 19  2.000000000   18   19
   9  1   11   13   15

  rhf BIGCYCLES=3 SYMMETRY CHARGE=-1
 CH3Cl + Br- => CH3Br + Cl-

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001  1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210
 Br   20.00000000 -1  180.0000000  0    0.0000000  0    2    1    5     -1.0000

3 1 4 5
3 2 4 5

10 5 4 3 2.8

*
*  The restart is done using  - this tests both output routines
*  for the path.  
*
restart T=3600  SYMMETRY CHARGE=-1  rhf
 CH3Cl + Br- => CH3Br + Cl-

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001  1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210
 Br   20.00000000 -1  180.0000000  0    0.0000000  0    2    1    5     -1.0000

3 1 4 5
3 2 4 5

10 5 4 3 2.8

   EF CYCLES=2 t=1h SYMMETRY CHARGE=-1 GNORM=0
 CH3Cl + Br- => CH3Br + Cl-

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001  1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210
 Br   20.00000000 -1  180.0000000  0    0.0000000  0    2    1    5     -1.0000

3 1 4 5
3 2 4 5

10 5 4 3 2.8

 ef restart T=3600  SYMMETRY CHARGE=-1
 CH3Cl + Br- => CH3Br + Cl-

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001  1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210
 Br   20.00000000 -1  180.0000000  0    0.0000000  0    2    1    5     -1.0000

3 1 4 5
3 2 4 5

10 5 4 3 2.8

BIGCYCLES=2  SYMMETRY CHARGE=-1 rhf step=0.1  point=10
 CH3Cl Stretching the C-Cl bond

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001 -1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210

3 1 4 5
3 2 4 5

restart T=3600  SYMMETRY CHARGE=-1 rhf  step=0.1  point=3
 CH3Cl  Stretching the C-Cl bond

 Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2198
  C    1.79616001 -1    0.0000000  0    0.0000000  0    1    0    0      0.1558
  H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0      0.0215
  H    1.10231454  0  108.0092176  0  120.0000000  0    2    1    3      0.0214
  H    1.10177640  0  107.8415102  0 -120.0000000  0    2    1    3      0.0210

3 1 4 5
3 2 4 5

 BIGCYCLES=5 SYMMETRY  STEP1=0.02 STEP2=1.0 POINT1=5  POINT2=7  pm3
  REACTION PATH, C=O STRETCH

O
C 1.2  1
H 0.9 -1 117 -1 0 0 2 1
H 0.9  0 130  0 180 0 2 1 3

3 1 4
3 2 4

 RESTART t=1h     SYMMETRY  STEP1=0.02 STEP2=1.0 POINT1=5  POINT2=7    pm3
  REACTION PATH, C=O STRETCH

O
C 1.2  1
H 0.9 -1 117 -1 0 0 2 1
H 0.9  0 130  0 180 0 2 1 3

3 1 4
3 2 4

  BIGCYCLES=5 SYMMETRY  STEP1=0.02 STEP2=1.0 POINT1=5  POINT2=7  ef   pm3
  REACTION PATH, C=O STRETCH

O
C 1.2  1
H 0.9 -1 117 -1 0 0 2 1
H 0.9  0 130  0 180 0 2 1 3

3 1 4
3 2 4

RESTART t=1h SYMMETRY  STEP1=0.02 STEP2=1.0 POINT1=5  POINT2=7  ef   pm3
  REACTION PATH, C=O STRETCH

O
C 1.2  1
H 0.9 -1 117 -1 0 0 2 1
H 0.9  0 130  0 180 0 2 1 3

3 1 4
3 2 4

PM7 
 Optimize NH3 in D3H geometry

  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.5016
  H    0.98213279  1    0.0000000  0    0.0000000  0    1    0    0      0.1672
  H    0.98212584  1  120.0000000  0    0.0000000  0    1    2    0      0.1672
  H    0.98207287  1  120.0000000  0  180.0000000  0    1    2    3      0.1672

CYCLES=5 irc=1 oldgeo
 IRC starting with planar ammonia

     PM3         nointer noxyz 1scf
 H60

 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
 XX    3.4932251  1      0.000000  0      0.000000  0    1    0    0
 XX    3.4932243  0    108.000000  0      0.000000  0    1    2    0
 XX    3.4932243  0    108.000000  0      0.000000  0    2    1    3
 XX    3.4932243  0    108.000000  0     63.434949  0    2    1    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    2    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    6    2
 XX    3.4932243  0    108.000000  0     63.434949  0    1    3    2
 XX    3.4932243  0    108.000000  0      0.000000  0    5    2    1
 XX    3.4932243  0    108.000000  0      0.000000  0    3    1    2
 XX    3.4932243  0    108.000000  0    -63.434949  0    3    1    2
 XX    3.4932243  0    108.000000  0     63.434949  0    4    2    1
  h    1.2398064  1     90.000000  0      0.000000  0    1   12    6      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    1   12   13      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    1   12   13      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    1   12   13      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    1   12   13      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    2   11    5      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    2   11   18      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    2   11   18      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    2   11   18      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    2   11   18      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    3    5    6      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    3    5   23      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    3    5   23      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    3    5   23      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    3    5   23      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    4    6    5      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    4    6   28      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    4    6   28      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    4    6   28      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    4    6   28      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    5    3    4      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    5    3   33      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    5    3   33      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    5    3   33      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    5    3   33      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    6    4    1      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    6    4   38      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    6    4   38      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    6    4   38      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    6    4   38      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    7    9    1      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    7    9   43      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    7    9   43      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    7    9   43      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    7    9   43      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    8   10    1      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    8   10   48      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    8   10   48      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    8   10   48      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    8   10   48      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0    9    7    5      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0    9    7   53      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0    9    7   53      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0    9    7   53      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0    9    7   53      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0   10    8   11      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0   10    8   58      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0   10    8   58      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0   10    8   58      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0   10    8   58      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0   11    2    9      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0   11    2   63      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0   11    2   63      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0   11    2   63      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0   11    2   63      0.0000
  h    1.2398104  0     90.000000  0      0.000000  0   12    1    4      0.0000
  h    1.2398104  0     90.000000  0     72.000000  0   12    1   68      0.0000
  h    1.2398104  0     90.000000  0    144.000000  0   12    1   68      0.0000
  h    1.2398104  0     90.000000  0   -144.000000  0   12    1   68      0.0000
  h    1.2398104  0     90.000000  0    -72.000000  0   12    1   68      0.0000

  king symmetry field(1.0,0.0,0.0) gradients
Methane, orientated to fit in a cube.
Cartesian coordinates, Cartesian coordinate calculation
C 0 0 0 0 0 0
h 0.7 1 0.7 0 0.7 0
h 0.7 0 -.7 0 -.7 0
h -.7 0 0.7 0 -.7 0
h -.7 0 -.7 0 0.7 0

2 1 3
2 4 4 5
2 9 2 5
2 12 3 4
2 14 2 4
2 17 3 5

FILL=7  symmetry 1scf
Formaldehyde

   O  0 0
   C    1.202163 1    0.000000 0    0.000000 0   1  0  0      0.2972
   H    1.091284 1  121.795697 1    0.000000 0   2  1  0      0.0064
   H    1.091284 0  121.795697 0  180.000000 0   2  1  3      0.0064
   0    0.000000 0    0.000000 0    0.000000 0   0  0  0
    3,    1,    4,
    3,    2,    4,

 1scf pm3 precise 
Test using Ammonia

  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0066
  H    0.99955381  1    0.0000000  0    0.0000000  0    1    0    0     -0.0022
  H    0.99955381  0  108.0106497  1    0.0000000  0    1    2    0     -0.0022
  H    0.99955381  0  108.0106497  0 -116.5502251  1    1    2    3     -0.0022

1scf pm3 precise 
Test using Ammonia

  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0066
  H    0.99955381  1    0.0000000  0    0.0000000  0    1    0    0     -0.0022
  H    0.99955381  0  108.0106497  1    0.0000000  0    1    2    0     -0.0022
  H    0.99955381  0  108.0106497  0 -116.5502251  1    1    2    3     -0.0022

aigin gnorm=0.005 precise bfgs flepo  CYCLES=1
Formaldehyde, test of FLEPO

  O
  C     1   r21
  H     2   r32            1   a321
  H     2   r42            1   a421           3   d4213          0

   r21            1.200000
   r32            1.100000
   r42            1.100000
   a321         120.000000
   a421         120.000000
   d4213        150.000000

 oldgeo RESTART 1scf


diis debug dump=0.2 gnorm=0 let T=3600 oldgeo dfp 
Formaldehyde, continued

precise mullik enpart local graph bonds large aigout super
FLEPO: one variable

H
Cl 1.6 1


FLEPO no variables

H

   large debug dforce  FORCE   trans=0 & SYMMETRY mndo
 thermo(200,300)
 Methane
  H    0.000000  0   0.000000  0    0.000000  0     0     0     0 -0.0176
  C    1.104440  1   0.000000  0    0.000000  0     1     0     0  0.0704
  H    1.104440  0 109.471221  0    0.000000  0     2     1     0 -0.0176
  H    1.104440  0 109.471221  0 -120.013993  1     2     1     3 -0.0176
  H    1.104440  0 109.471221  0  120.000000  0     2     1     3 -0.0176

   2 1 3 4 5

 CYCLES=4  force OLDGEO  autosym mndo


debug large fmat T=3600 OLDGEO RESTART FORCE FREQCY precise symtrz mndo


 linmin debug powsq gnorm=0.0 CYCLES=2  SIGMA  MOPAC
Formaldehyde, test of FLEPO

o
c 1.2 1
h 1.1 1 120 1 0 0 2 1
h 1.1 1 120 1 150 1 2 1 3

RESTART OLDGEO SIGMA dump=0.1


 gnorm=0.00   CYCLES=2 NLLSQ linmin
 Formaldehyde, test of FLEPO

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2901
  C    1.21648009  1    0.0000000  0    0.0000000  0    1    0    0      0.2923
  H    1.10000000  1  123.5319850  1    0.0000000  0    2    1    0     -0.0012
  H    1.10000000  1  123.5725631  1  179.9601737  1    2    1    3     -0.0010

oldgeo nllsq restart dump=0.1


  am1  1scf  large UHF  geo-ok triplet gradients + bonds
shift=10 debug eigs vectors density iter pl denout
H-N, test of ITER

h
N 1.2 1

niter=20  1electron  times  scfcrt=1.D-6 oldgeo oldens uhf &
fock  debug  iter gradients cutoff1=6 cutoff2=20 hcore
 Third line 
 SETUP C.I.=2
H2

H
H 1.0 1

 bonds +  gradients noanci C.I.=2
 pi +
vectors
H2

H
H 1.0 1

 1scf
 2-Butyne

   H   -1.8197696387266  1    0.5131009686607  1   -0.8895618936229  1
   H   -1.8193565861116  1   -1.0276653722055  1    0.0000000000000  1
   H   -1.8197696387265  1    0.5131009686607  1    0.8895618936231  1
   C    0.0000000000000  1    0.0000000000000  1    0.0000000000000  1
   C    1.1928660000000  1    0.0000000000000  1    0.0000000000000  1
   C    2.6244850000000  1    0.0000000000001  1   -0.0000000000001  1
   H    3.0124980199084  1    1.0271775974882  1   -0.0000000000001  1
   H    3.0124980199086  1   -0.5135887987439  1    0.8895618936229  1
   H    3.0124980199085  1   -0.5135887987439  1   -0.8895618936231  1
   C   -1.4316189485560  1   -0.0003837921006  1    0.0000000000001  1

    T=1h 1scf POLAR(e=(1.0))


H
F 1.3 1

1scf OLDGEO POLAR(GAMMA=0,BETA=-3,e=(1.0))


1scf OLDGEO POLAR(GAMMA=0,BETA=-2,e=(1.0))


1scf OLDGEO POLAR(GAMMA=0,BETA=-1,e=(2.0,1.0))


1scf OLDGEO POLAR(GAMMA=2,E=(1.0))


1scf OLDGEO POLAR(GAMMA=3,E=(1.0))


1scf OLDGEO POLAR(GAMMA=4,E=(1.0))


    1scf POLAR RHF
 Methyl radical.  To demonstrate POLAR with a radical

  H    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0300
  C    1.07785982  1    0.0000000  0    0.0000000  0    1    0    0     -0.0901
  H    1.07785982  0  120.0000000  0    0.0000000  0    2    1    0      0.0300
  H    1.07785982  0  120.0000000  0  180.0000000  0    2    1    3      0.0300

   POLAR(E=(0.0,1.0)) SYMMETRY  
 Formaldehyde, for Demonstration Purposes

 O
 C 1.2 1
 H 1.1 1 120 1 0 0 2 1
 H 1.1 0 120 0 180 0 2 1 3

 3 1 4
 3 2 4

    polar(e=(0.0))   OPEN(2,2) triplet
 Normal triplet-delta-g Oxygen

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      0.0000
  O    1.13411975  1    0.0000000  0    0.0000000  0    1    0    0      0.0000

  POLAR(iwflb=0,beta=1) 1scf
  Formaldehyde

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2902
  C    1.21651960  0    0.0000000  0    0.0000000  0    1    0    0      0.2922
  H    1.10612798  0  123.5116221  0    0.0000000  0    2    1    0     -0.0010
  H    1.10612798  0  123.5116221  0  180.0000000  0    2    1    3     -0.0010

  POLAR(iwflb=2,beta=1,gamma=0) 1scf
  Formaldehyde

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2902
  C    1.21651960  0    0.0000000  0    0.0000000  0    1    0    0      0.2922
  H    1.10612798  0  123.5116221  0    0.0000000  0    2    1    0     -0.0010
  H    1.10612798  0  123.5116221  0  180.0000000  0    2    1    3     -0.0010

  POLAR(iwflb=3,beta=1,gamma=0) 1scf
  Formaldehyde

  O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2902
  C    1.21651960  0    0.0000000  0    0.0000000  0    1    0    0      0.2922
  H    1.10612798  0  123.5116221  0    0.0000000  0    2    1    0     -0.0010
  H    1.10612798  0  123.5116221  0  180.0000000  0    2    1    3     -0.0010

*
*  Symmetry cannot be used in DRC. Verify that it is not being used.
*
   symmetry DRC CYCLES=20  rhf KINETIC=10 LARGE
  DRC/IRC STARTING FROM INITIAL GEOMETRY

   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0902
   H    1.078283  1    0.000000  0    0.000000  0   1  0  0       0.0302
   H    1.078224  1  120.066593  1    0.000000  0   1  2  0       0.0301
   H    1.278207  1  120.000000  0  180.000000  0   1  2  3       0.0300
   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   2 1 3

*  RESTART DRC=20  CYCLES=20 rhf
*  DRC/IRC STARTING FROM INITIAL GEOMETRY
*
*   C    0.000000  0    0.000000  0    0.000000  0   0  0  0      -0.0902
*   H    1.078283  1    0.000000  0    0.000000  0   1  0  0       0.0302
*   H    1.078224  1  120.066593  1    0.000000  0   1  2  0       0.0301
*   H    1.078207  1  120.000000  0  180.000000  0   1  2  3       0.0300
*   0    0.000000  0    0.000000  0    0.000000  0   0  0  0
xyz   drc velocity gnorm=0 CYCLES=20  LARGE
 Formaldehyde, for Demonstration Purposes

  O    0.0000000  0     0.0000000  0     0.0000000  0     -0.2929
  C    1.2000000  1     0.0000000  0     0.0000000  0      0.2896
  H    1.7500000  1     0.9526279  1     0.0000000  0      0.0017
  H    1.7500000  1    -0.9526279  0     0.0000000  0      0.0017

1000 0 0
0 0 0
1000 0 0
0 0 0
*
*   ESP writes out data to <filename>.esp  The form of this data is:
*
*    Number of points calculated
*   Electrostatic potential, X-coordinate, Y-coordinate, Z-coordinate 
*
*   This data is formatted, and can be used by graphics packages.
*
*   MOPAC does NOT have utilities to plot this function.
*
*
 potwrt 1scf  ESP mndo
 Charges from ESP: N: -0.9120, H: +0.3040 NPOINTS: 316 RMS DEVIATION: 2.77
 RRMS DEVIATION: 0.0581
  N    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2268
  H    1.00732841  1    0.0000000  0    0.0000000  0    1    0    0      0.0756
  H    1.00732834  1  105.2549797  1    0.0000000  0    1    2    0      0.0756
  H    1.00732824  1  105.2550432  1  110.9200545  1    1    2    3      0.0756

   dernvo open(3,2) 1scf gradients MNDOD
  To show that the analytical gradients calculation using MNDO-d is valid
  Test:  The gradient norm should be less than 0.1
  O
 Cl    1.520225  1

 1SCF PRECISE GRADIENTS UHF  MNDOD    ENPART
 CH2Cl Radical   HEAT OF FORMATION SHOULD BE 13.380   KCAL and gradient < 0.2

 XX    0.000000  0   0.000000  0    0.000000  0     0     0     0
  C    1.123382  1   0.000000  0    0.000000  0     1     0     0 -0.1204
 Cl    1.710257  1  90.283178  1    0.000000  0     2     1     0 -0.0498
  H    1.082611  1  89.867203  1  118.112223  1     2     1     3  0.0851
  H    1.082611  1  89.867192  1 -118.112221  1     2     1     3  0.0851

bonds &  gradients
 pi &
vectors
H
H 1.1 1

SYMMETRY  ESP  SYMAVG MNDO
  Formaldehyde, for Demonstration Purposes

   O    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0     -0.2902
   C    1.01650796  1    0.0000000  0    0.0000000  0    1    0    0      0.2922
   H    1.10614907  1  123.5104084  1    0.0000000  0    2    1    0     -0.0010
   H    1.10614907  0  123.5104084  0 -179.9999940  0    2    1    3     -0.0010

    3  1    4
    3  2    4

   CHARGE=2 OPEN(4,3) SINGLET ROOT=6 FORCE MNDO
   Methane RHF dication, 6th singlet state (totally symmetric)
   Check that vibrational frequencies are 1338(T2) 2482(A1) 2551(E) 4616(T2) +/-1
    H
    C   1.2298156 0    0.0000000  0    0.0000000 0   1 0 0
    H   1.2298156 0   109.471221 0     0.0000000 0   2 1 0
    H   1.2298156 0   109.471221 0  -120.000000  0   2 1 3
    H   1.2298156 0   109.471221 0   120.000000  0   2 1 3

 symmetry
 Use of mixed Cartesian and internal symmetries

  C        -1.39857099 +1    0.0000000 +0    0.0000000 +0                     -0.1436
  C         1.39857099 +0    0.0000000 +0    0.0000000 +0                     -0.1436
  C        -0.69935065 +1    1.2113199 +1    0.0000000 +0                     -0.1436
  C         0.69935065 +0    1.2113199 +0    0.0000000 +0                     -0.1436
  C        -0.69935065 +0   -1.2113199 +0    0.0000000 +0                     -0.1436
  C         0.69935065 +0   -1.2113199 +0    0.0000000 +0                     -0.1436
  H         1.08819008 +1  180.0000000 +0    0.0000000 +0    1    2    3       0.1436
  H         1.08819008 +0  180.0000000 +0    0.0000000 +0    2    1    3       0.1436
  H         1.08819008 +0  180.0000000 +0    0.0000000 +0    3    6    1       0.1436
  H         1.08819008 +0  180.0000000 +0    0.0000000 +0    6    3    1       0.1436
  H         1.08819008 +0  180.0000000 +0    0.0000000 +0    4    5    1       0.1436
  H         1.08819008 +0  180.0000000 +0    0.0000000 +0    5    4    1       0.1436
 
   1  4    2
   3  1    5
   3  4    4    6
   3  2    4
   3  5    5    6
   7  1    8    9   10   11   12

 1scf mopac uhf 
  Formaldehyde

   O    
   C    1.0  1    
   H    1.1  1  123.51  1    
   H    1.1  1  123.51  1  180.0  0  2    1    3   

  1scf uhf
  Formaldehyde: missing connectivity gives bad result
   O    
   C    1.0  1    
   H    1.1  1  123.51  1    
   H    1.1  1  123.51  1  180.0  0  2    1    3 

AM1 C.I.=(22,19) micros=115 cis root=2 singlet meci 1scf


  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                     -0.4645
  C         1.52711524 +1    0.0000000 +0    0.0000000 +0    1    0    0      -0.2208
  C         1.53494262 +1  111.6719419 +1    0.0000000 +0    2    1    0      -0.2669
  C         1.53413368 +1  111.4309671 +1 -179.9877479 +1    3    2    1      -0.2670
  C         1.53507786 +1  111.4405927 +1 -179.9165503 +1    4    3    2      -0.2209
  C         1.52711005 +1  111.6648898 +1 -179.9639857 +1    5    4    3      -0.4645
  H         1.09575331 +1  111.1735888 +1 -179.9085265 +1    6    5    4       0.1439
  H         1.09596214 +1  111.5802443 +1   60.1629283 +1    6    5    4       0.1465
  H         1.09597645 +1  111.5900282 +1  -59.9700942 +1    6    5    4       0.1465
  H         1.10763446 +1  109.8856328 +1   58.0607405 +1    5    4    3       0.1259
  H         1.10762953 +1  109.8780088 +1  -58.0022044 +1    5    4    3       0.1259
  H         1.10692993 +1  109.9848763 +1   58.1142390 +1    4    3    2       0.1318
  H         1.10694172 +1  109.9951647 +1  -57.9346919 +1    4    3    2       0.1318
  H         1.10693958 +1  109.8111492 +1   57.9501600 +1    3    2    1       0.1318
  H         1.10694955 +1  109.8026641 +1  -57.8904561 +1    3    2    1       0.1318
  H         1.10763419 +1  109.8900973 +1   58.0624863 +1    2    3    4       0.1258
  H         1.10764674 +1  109.8812290 +1  -57.9990785 +1    2    3    4       0.1259
  H         1.09572963 +1  111.1651498 +1 -179.9119888 +1    1    2    3       0.1439
  H         1.09595782 +1  111.5849923 +1   60.1651321 +1    1    2    3       0.1465
  H         1.09597282 +1  111.5955534 +1  -59.9793362 +1    1    2    3       0.1465
 
MICROS
11111111111111111110001111111111111111111000
11111111111111111101001111111111111111111000
11111111111111111100101111111111111111111000
11111111111111111100011111111111111111111000
11111111111111111011001111111111111111111000
11111111111111111010101111111111111111111000
11111111111111111010011111111111111111111000
11111111111111110111001111111111111111111000
11111111111111110110101111111111111111111000
11111111111111110110011111111111111111111000
11111111111111101111001111111111111111111000
11111111111111101110101111111111111111111000
11111111111111101110011111111111111111111000
11111111111111011111001111111111111111111000
11111111111111011110101111111111111111111000
11111111111111011110011111111111111111111000
11111111111110111111001111111111111111111000
11111111111110111110101111111111111111111000
11111111111110111110011111111111111111111000
11111111111101111111001111111111111111111000
11111111111101111110101111111111111111111000
11111111111101111110011111111111111111111000
11111111111011111111001111111111111111111000
11111111111011111110101111111111111111111000
11111111111011111110011111111111111111111000
11111111110111111111001111111111111111111000
11111111110111111110101111111111111111111000
11111111110111111110011111111111111111111000
11111111101111111111001111111111111111111000
11111111101111111110101111111111111111111000
11111111101111111110011111111111111111111000
11111111011111111111001111111111111111111000
11111111011111111110101111111111111111111000
11111111011111111110011111111111111111111000
11111110111111111111001111111111111111111000
11111110111111111110101111111111111111111000
11111110111111111110011111111111111111111000
11111101111111111111001111111111111111111000
11111101111111111110101111111111111111111000
11111101111111111110011111111111111111111000
11111011111111111111001111111111111111111000
11111011111111111110101111111111111111111000
11111011111111111110011111111111111111111000
11110111111111111111001111111111111111111000
11110111111111111110101111111111111111111000
11110111111111111110011111111111111111111000
11101111111111111111001111111111111111111000
11101111111111111110101111111111111111111000
11101111111111111110011111111111111111111000
11011111111111111111001111111111111111111000
11011111111111111110101111111111111111111000
11011111111111111110011111111111111111111000
10111111111111111111001111111111111111111000
10111111111111111110101111111111111111111000
10111111111111111110011111111111111111111000
01111111111111111111001111111111111111111000
01111111111111111110101111111111111111111000
01111111111111111110011111111111111111111000
11111111111111111110001111111111111111110100
11111111111111111110001111111111111111110010
11111111111111111110001111111111111111110001
11111111111111111110001111111111111111101100
11111111111111111110001111111111111111101010
11111111111111111110001111111111111111101001
11111111111111111110001111111111111111011100
11111111111111111110001111111111111111011010
11111111111111111110001111111111111111011001
11111111111111111110001111111111111110111100
11111111111111111110001111111111111110111010
11111111111111111110001111111111111110111001
11111111111111111110001111111111111101111100
11111111111111111110001111111111111101111010
11111111111111111110001111111111111101111001
11111111111111111110001111111111111011111100
11111111111111111110001111111111111011111010
11111111111111111110001111111111111011111001
11111111111111111110001111111111110111111100
11111111111111111110001111111111110111111010
11111111111111111110001111111111110111111001
11111111111111111110001111111111101111111100
11111111111111111110001111111111101111111010
11111111111111111110001111111111101111111001
11111111111111111110001111111111011111111100
11111111111111111110001111111111011111111010
11111111111111111110001111111111011111111001
11111111111111111110001111111110111111111100
11111111111111111110001111111110111111111010
11111111111111111110001111111110111111111001
11111111111111111110001111111101111111111100
11111111111111111110001111111101111111111010
11111111111111111110001111111101111111111001
11111111111111111110001111111011111111111100
11111111111111111110001111111011111111111010
11111111111111111110001111111011111111111001
11111111111111111110001111110111111111111100
11111111111111111110001111110111111111111010
11111111111111111110001111110111111111111001
11111111111111111110001111101111111111111100
11111111111111111110001111101111111111111010
11111111111111111110001111101111111111111001
11111111111111111110001111011111111111111100
11111111111111111110001111011111111111111010
11111111111111111110001111011111111111111001
11111111111111111110001110111111111111111100
11111111111111111110001110111111111111111010
11111111111111111110001110111111111111111001
11111111111111111110001101111111111111111100
11111111111111111110001101111111111111111010
11111111111111111110001101111111111111111001
11111111111111111110001011111111111111111100
11111111111111111110001011111111111111111010
11111111111111111110001011111111111111111001
11111111111111111110000111111111111111111100
11111111111111111110000111111111111111111010
11111111111111111110000111111111111111111001
PM3  AIGIN gradients

 Cyclohexane
   X
   X   1 1.0
   C   1 CX     2 CXX
   C   1 CX     2 CXX     3 120.000000
   C   1 CX     2 CXX     3 -120.000000
   X   1 1.0    2 90.0    3   0.000000
   X   1 1.0    6 90.0    2 180.000000
   C   1 CX     7 CXX     3 180.000000
   C   1 CX     7 CXX     3  60.000000
   C   1 CX     7 CXX     3 -60.000000
   H   3 H1C    1 H1CX    2   0.000000
   H   4 H1C    1 H1CX    2   0.000000
   H   5 H1C    1 H1CX    2   0.000000
   H   8 H1C    1 H1CX    2 180.000000
   H   9 H1C    1 H1CX    2 180.000000
   H  10 H1C    1 H1CX    2 180.000000
   H   3 H2C    1 H2CX    2 180.000000
   H   4 H2C    1 H2CX    2 180.000000
   H   5 H2C    1 H2CX    2 180.000000
   H   8 H2C    1 H2CX    2   0.000000
   H   9 H2C    1 H2CX    2   0.000000
   H  10 H2C    1 H2CX    2   0.000000

   CX     1.46613
   H1C    1.10826
   H2C    1.10684
   CXX   80.83255
   H1CX 103.17316
   H2CX 150.96100

  cycles=3 lbfgs mozyme geo-ok MMOK
 
 
 N(    1 CYS*  1)   0.000000  0   0.000000  0    0.000000  0                   
 C(    2 CYS*  1)   1.450992  1   0.000000  0    0.000000  0     1             
 C(    3 CYS*  1)   1.518359  1 114.216046  1    0.000000  0     2     1       
 O(    4 CYS*  1)   1.226276  1 119.249459  1  150.022406  1     3     2     1 
 C(    5 CYS   1)   1.531549  1 110.210851  1 -122.944261  1     2     1     3 
 S(    6 CYS   1)   1.814974  1 108.249569  1 -116.976099  1     5     2     1 
 H(    7 CYS*  1)   1.091445  1 107.896651  1  117.473002  1     2     1     3 
 H(    8 CYS   1)   1.094395  1 110.625258  1  125.384935  1     5     2     1 
 H(    9 CYS   1)   1.093758  1 111.584650  1    4.268679  1     5     2     1 
 H(   10 CYS   1)   1.372493  1 102.419052  1 -179.393378  1     6     5     2 
 H(   11 CYS*  1)   1.012030  1 116.999330  1  127.102786  1     1     2     3 
 H(   12 CYS*  1)   1.012030  1 116.999330  1 -127.102786  1     1     2     3 
 N(   13 PHE*  2)   1.332784  1 118.712811  1  -30.489674  1     3     2     1 
 C(   14 PHE*  2)   1.462001  1 120.694445  1  178.331452  1    13     3     2 
 C(   15 PHE*  2)   1.531209  1 108.394957  1 -128.571410  1    14    13     3 
 O(   16 PHE*  2)   1.227966  1 119.328952  1  -25.931800  1    15    14    13 
 C(   17 PHE   2)   1.548408  1 110.426224  1  102.831946  1    14    13     3 
 C(   18 PHE   2)   1.536072  1 114.372075  1  -75.547728  1    17    14    13 
 C(   19 PHE   2)   1.409809  1 119.670533  1  -88.529865  1    18    17    14 
 C(   20 PHE   2)   1.399619  1 121.019892  1 -176.800034  1    19    18    17 
 C(   21 PHE   2)   1.403803  1 120.523015  1   -1.239559  1    20    19    18 
 C(   22 PHE   2)   1.403318  1 119.322108  1    1.348663  1    21    20    19 
 C(   23 PHE   2)   1.407084  1 120.307457  1   -0.320459  1    22    21    20 
 H(   24 PHE*  2)   1.082371  1 111.530270  1  -15.018095  1    14    13     3 
 H(   25 PHE   2)   1.092072  1 107.614918  1  165.514379  1    17    14    13 
 H(   26 PHE   2)   1.092385  1 111.207176  1   49.401443  1    17    14    13 
 H(   27 PHE   2)   1.080334  1 120.424900  1    2.726837  1    19    18    17 
 H(   28 PHE   2)   1.074114  1 120.136812  1  176.962632  1    20    19    18 
 H(   29 PHE   2)   1.079241  1 119.014909  1  178.466143  1    23    22    21 
 H(   30 PHE   2)   1.085745  1 118.718198  1  178.551577  1    22    21    20 
 H(   31 PHE   2)   1.079460  1 119.795089  1 -179.497303  1    21    20    19 
 H(   32 PHE*  2)   1.015497  1 120.429382  1    8.326870  1    13     3     2 
 N(   33 GLU*  3)   1.336119  1 118.978418  1  152.687143  1    15    14    13 
 C(   34 GLU*  3)   1.458164  1 122.176528  1  173.036057  1    33    15    14 
 C(   35 GLU*  3)   1.540294  1 106.191625  1  -98.127436  1    34    33    15 
 O(   36 GLU*  3)   1.224735  1 118.417284  1  -38.732979  1    35    34    33 
 C(   37 GLU   3)   1.540464  1 112.636196  1  139.820590  1    34    33    15 
 C(   38 GLU   3)   1.535331  1 115.362084  1  -28.723737  1    37    34    33 
 C(   39 GLU   3)   1.522730  1 109.302164  1  175.461042  1    38    37    34 
 O(   40 GLU   3)   1.245431  1 114.201774  1  -65.167587  1    39    38    37 
 O(   41 GLU   3)   1.255432  1 119.162232  1  113.346333  1    39    38    37 
 H(   42 GLU*  3)   1.083728  1 109.799170  1   24.108196  1    34    33    15 
 H(   43 GLU   3)   1.092112  1 107.820516  1 -148.082998  1    37    34    33 
 H(   44 GLU   3)   1.093796  1 109.271854  1   94.469322  1    37    34    33 
 H(   45 GLU   3)   1.089108  1 109.771931  1   58.734075  1    38    37    34 
 H(   46 GLU   3)   1.089162  1 111.138113  1  -61.851041  1    38    37    34 
 H(   47 GLU   3)   0.900000  1 120.000000  1 -179.999999  1    40    39    38 
 H(   48 GLU*  3)   1.011929  1 119.848327  1   10.802053  1    33    15    14 
 N(   49 PRO*  4)   1.345881  1 121.344961  1  139.314747  1    35    34    33 
 C(   50 PRO*  4)   1.472898  1 120.224373  1 -176.635593  1    49    35    34 
 C(   51 PRO*  4)   1.534821  1 116.425489  1  -90.491097  1    50    49    35 
 O(   52 PRO*  4)   1.235259  1 119.310190  1  -26.966522  1    51    50    49 
 C(   53 PRO   4)   1.523336  1 106.442309  1  148.379817  1    50    49    35 
 C(   54 PRO   4)   1.528294  1 106.432949  1   12.585391  1    53    50    49 
 C(   55 PRO   4)   1.456869  1 122.559466  1  -24.710352  1    49    35    34 
 H(   56 PRO*  4)   1.090498  1 108.583291  1   31.456272  1    50    49    35 
 H(   57 PRO   4)   1.090410  1 109.128033  1 -108.490482  1    53    50    49 
 H(   58 PRO   4)   1.091128  1 110.273433  1  131.046103  1    53    50    49 
 H(   59 PRO   4)   1.092568  1 109.862381  1 -135.060963  1    54    53    50 
 H(   60 PRO   4)   1.090857  1 109.272130  1  104.230463  1    54    53    50 
 H(   61 PRO   4)   1.091843  1 113.062229  1   81.571734  1    55    49    35 
 H(   62 PRO   4)   1.092976  1 109.406377  1  -40.463614  1    55    49    35 
 N(   63 PRO*  5)   1.359022  1 117.278257  1  156.205489  1    51    50    49 
 C(   64 PRO*  5)   1.444748  1 121.605328  1  176.377900  1    63    51    50 
 C(   65 PRO*  5)   1.536527  1 112.396232  1  -65.345304  1    64    63    51 
 O(   66 PRO*  5)   1.235975  1 120.915572  1  -13.835690  1    65    64    63 
 C(   67 PRO   5)   1.533005  1 107.740944  1  174.222948  1    64    63    51 
 C(   68 PRO   5)   1.514734  1 106.470906  1   11.638121  1    67    64    63 
 C(   69 PRO   5)   1.460985  1 127.897005  1    1.249553  1    63    51    50 
 H(   70 PRO*  5)   1.089114  1 105.633940  1   57.367270  1    64    63    51 
 H(   71 PRO   5)   1.088943  1 111.186323  1 -108.403272  1    67    64    63 
 H(   72 PRO   5)   1.090136  1 111.792032  1  128.912455  1    67    64    63 
 H(   73 PRO   5)   1.089415  1 109.727149  1 -129.900642  1    68    67    64 
 H(   74 PRO   5)   1.090713  1 108.949975  1  110.369118  1    68    67    64 
 H(   75 PRO   5)   1.090388  1 108.972347  1   62.270402  1    69    63    51 
 H(   76 PRO   5)   1.091995  1 112.198022  1  -60.679202  1    69    63    51 
 H(   77 PRO*  6)   1.342975  1 116.480348  1  169.878847  1    65    64    63 

*
*   Nylon 6 
* 
cycles=3 mozyme geo-ok NOMM
  NYLON-6 (Two unit cells)
 
  C    0.000000  0   0.000000  0    0.000000  0                    0.1659
  C    1.549238  1   0.000000  0    0.000000  0     1             -0.0240
  C    1.542824  1 113.187304  1    0.000000  0     2     1       -0.0121
  C    1.543807  1 113.707663  1  179.081008  1     3     2     1 -0.0051
  C    1.542560  1 113.402181  1  179.780282  1     4     3     2 -0.0090
  C    1.537436  1 115.510455  1  178.962845  1     5     4     3  0.3364
  N    1.413861  1 115.176864  1 -179.770334  1     6     5     4 -0.4092
  C    1.465227  1 124.771413  1  169.960815  1     7     6     5  0.1651
  C    1.548935  1 111.490272  1  167.294869  1     8     7     6 -0.0239
  C    1.542875  1 113.129144  1 -177.510983  1     9     8     7 -0.0121
  C    1.543806  1 113.728150  1 -178.302858  1    10     9     8 -0.0052
  C    1.542626  1 113.376473  1 -179.604196  1    11    10     9 -0.0088
  C    1.537458  1 115.478240  1 -177.928872  1    12    11    10  0.3370
  N    1.413727  1 115.250290  1  174.582561  1    13    12    11 -0.4102
  H    1.121188  1 109.691954  1  -58.761242  1     1     2     3 -0.0116
  H    1.116916  1 109.305673  1   58.162569  1     1     2     3  0.0308
  H    1.113843  1 109.310081  1 -121.888636  1     2     1     3  0.0205
  H    1.114566  1 109.600742  1  121.722330  1     2     1     3  0.0051
  H    1.114334  1 109.147726  1   56.997116  1     3     2     1  0.0043
  H    1.114130  1 109.086148  1  -58.822430  1     3     2     1  0.0093
  H    1.113425  1 109.058926  1   57.833063  1     4     3     2  0.0231
  H    1.113694  1 108.999549  1  -58.349215  1     4     3     2  0.0176
  H    1.114945  1 108.854327  1   57.052001  1     5     4     3  0.0169
  H    1.114829  1 109.084519  1  -59.374486  1     5     4     3  0.0296
  O    1.228671  1 125.205953  1    3.577333  1     6     5     4 -0.3488
  H    1.002178  1 115.017182  1   19.959655  1     7     6     5  0.1610
  H    1.117029  1 109.189584  1   46.365567  1     8     7     6  0.0304
  H    1.121243  1 110.208693  1  -70.781858  1     8     7     6 -0.0114
  H    1.114558  1 109.530808  1   60.742978  1     9     8     7  0.0050
  H    1.113865  1 109.410796  1  -55.668170  1     9     8     7  0.0205
  H    1.114099  1 109.071880  1   59.594482  1    10     9     8  0.0096
  H    1.114356  1 109.151868  1  -56.224206  1    10     9     8  0.0043
  H    1.113725  1 109.007971  1   58.545934  1    11    10     9  0.0166
  H    1.113382  1 109.074811  1  -57.637001  1    11    10     9  0.0239
  H    1.114934  1 109.204165  1   60.684524  1    12    11    10  0.0305
  H    1.114759  1 108.755343  1  -55.705753  1    12    11    10  0.0161
  O    1.228695  1 125.147538  1   -9.117277  1    13    12    11 -0.3492
  H    1.002140  1 115.032111  1  -19.395508  1    14    13    12  0.1611
 XX    1.305944  1 121.245338  1 -168.656178  1    14    13    12 
 Tv   17.779686  1   0.000000  0    0.000000  0     1    39    38  

*
*  Use of CVB to insert connectivity between atoms 
*  and to remove connectivity between atoms
* 
*  The system supplied consists of four methyl groups and two N2H6 species.
*  Bonds are inserted between each pair of methy groups, 
*  and the bonds between the two nitrogen atoms are deleted.
*
1scf mozyme CVB("C   CH3 A   4":"[CH3]3:A.C",-"[NH3]5:A.N1":10,17:18,25:-26) bonds aux large
User-defined bonding      

  C(HETATM    1  C   CH3 A   3)   0.00000000 +1    0.0000000 +1    0.0000000 +1
  C(HETATM    2  C   CH3 A   4)   1.90000000 +1    0.0000000 +1    0.0000000 +1     1     0     0
  H(HETATM    3 1HT  CH3 A   3)   1.09000000 +1  111.7957300 +1    0.0000000 +1     1     2     0
  H(HETATM    4 2HT  CH3 A   3)   1.09000000 +1  108.9216140 +1  121.1033760 +1     1     2     3
  H(HETATM    5 3HT  CH3 A   3)   1.09000000 +1  107.6692810 +1  118.6213760 +1     1     2     4
  H(HETATM    6 1HT  CH3 A   4)   1.09000000 +1  108.9216110 +1   58.8966270 +1     2     1     3
  H(HETATM    7 2HT  CH3 A   4)   1.09000000 +1  111.7957260 +1  121.1033730 +1     2     1     6
  H(HETATM    8 3HT  CH3 A   4)   1.09000000 +1  107.6692780 +1  120.2752470 +1     2     1     7
  N(HETATM    9  N1  NH3 A   5)   4.12026600 +1  148.2715070 +1   28.9019000 +1     4     1     2
  N(HETATM   10  N2  NH3 A   5)   1.54000000 +1   98.0255550 +1  -29.7559220 +1     9     4     1
  H(HETATM   11 1H1  NH3 A   5)   1.09000000 +1   44.0358320 +1 -109.7832060 +1     9     4    10
  H(HETATM   12 2H1  NH3 A   5)   1.09000000 +1  148.2715150 +1  -40.4608810 +1     9     4    11
  H(HETATM   13 3H1  NH3 A   5)   1.09000000 +1   74.2607980 +1 -101.6962500 +1     9     4    12
  H(HETATM   14 1H2  NH3 A   5)   1.09000000 +1  109.4712180 +1   16.0715460 +1    10     9     4
  H(HETATM   15 2H2  NH3 A   5)   1.09000000 +1  109.4712250 +1  119.9999980 +1    10     9    14
  H(HETATM   16 3H2  NH3 A   5)   1.09000000 +1  109.4712240 +1  119.9999990 +1    10     9    15
  C(HETATM   17  C   CH3 A   6)   4.27030700 +1  131.0583680 +1   71.0282560 +1     3     1     2
  C(HETATM   18  C   CH3 A   7)   1.90000000 +1   89.2780320 +1  -62.4874970 +1    17     3     1
  H(HETATM   19 1HT  CH3 A   6)   1.09000000 +1  131.0583670 +1 -117.5125090 +1    17     3    18
  H(HETATM   20 2HT  CH3 A   6)   1.09000000 +1  103.9066940 +1 -132.1511830 +1    17     3    19
  H(HETATM   21 3HT  CH3 A   6)   1.09000000 +1   23.2884060 +1  107.0577000 +1    17     3    20
  H(HETATM   22 1HT  CH3 A   7)   1.09000000 +1  109.8978860 +1  -75.4597510 +1    18    17     3
  H(HETATM   23 2HT  CH3 A   7)   1.09000000 +1  110.8898060 +1  121.1700880 +1    18    17    22
  H(HETATM   24 3HT  CH3 A   7)   1.09000000 +1  107.6081700 +1  119.6996170 +1    18    17    23
  N(HETATM   25  N1  NH3 A   8)   4.33614700 +1  149.0544030 +1  -81.2336920 +1    20    17     3
  N(HETATM   26  N2  NH3 A   8)   1.48058700 +1   99.3907340 +1  -16.6815050 +1    25    20    17
  H(HETATM   27 1H1  NH3 A   8)   1.09000000 +1   50.9874160 +1 -104.4468790 +1    25    20    26
  H(HETATM   28 2H1  NH3 A   8)   1.09000000 +1  149.0544040 +1  -58.8716150 +1    25    20    27
  H(HETATM   29 3H1  NH3 A   8)   1.09000000 +1   65.7773170 +1  -87.7330650 +1    25    20    28
  H(HETATM   30 1H2  NH3 A   8)   1.09000000 +1  110.2453540 +1    9.0518720 +1    26    25    20
  H(HETATM   31 2H2  NH3 A   8)   1.09000000 +1  107.0954000 +1  119.0216310 +1    26    25    30
  H(HETATM   32 3H2  NH3 A   8)   1.09000000 +1  111.0452000 +1  119.4723270 +1    26    25    31
 
 mozyme
 Ethyl

  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                        -0.3130
  C         1.46680127 +1    0.0000000 +0    0.0000000 +0     1     0     0      -0.4312
  H         1.09859114 +1  112.4108567 +1    0.0000000 +0     2     1     0       0.1537
  H         1.09898701 +1  112.3489995 +1  121.1044100 +1     2     1     3       0.1533
  H         1.10145926 +1  110.1174722 +1 -119.5680927 +1     2     1     3       0.1654
  H         1.06801381 +1  121.0020616 +1   30.3475316 +1     1     2     3       0.1359
  H         1.06799864 +1  121.0092628 +1 -150.3530333 +1     1     2     3       0.1359
 
 symmetry charge=-1 mozyme
 PF6(-)

  F         0.00000000 +0    0.0000000 +0    0.0000000 +0                        -0.5019
  P         1.57261447 +1    0.0000000 +0    0.0000000 +0     1     0     0       2.0118
  F         1.57261447 +0   90.0000000 +0    0.0000000 +0     2     1     0      -0.5019
  F         1.57261447 +0   90.0000000 +0  180.0000000 +0     2     3     1      -0.5020
  F         1.57261447 +0   90.0000000 +0  180.0000000 +0     2     4     3      -0.5020
  F         1.57261447 +0   90.0000000 +0   90.0000000 +0     2     3     4      -0.5020
  F         1.57261447 +0   90.0000000 +0  -90.0000000 +0     2     3     4      -0.5020
 
   2  1    3    4    5    6    7
 
*
* Test of LIGAND.  Ligand should identify specific moieties in a
* protein, namely: phosphate, sulfate, and water.  These will
* show up in the output geometry.  
*
  charge=-5 residues 1scf mozyme
   Test for PO4, SO4, and H2O

  N     0.00000000 +0   0.00000000 +0   0.00000000 +0
  C     1.46975500 +1   0.00000000 +0   0.00000000 +0
  C     2.10661200 +1   1.37327700 +1   0.00000000 +0
  O     1.56780500 +1   2.46648700 +1   0.00058900 +1
  O     3.45853500 +1   1.37880200 +1  -0.00054800 +1
  S    29.42140230 +1  10.53517040 +1  13.31756650 +1
  O    29.42090660 +1  12.01109420 +1  13.36001210 +1
  O    28.03311180 +1  10.03612950 +1  13.37736380 +1
  O    30.06488710 +1  10.08052820 +1  12.06832640 +1
  O    30.18233090 +1  10.02282500 +1  14.47542060 +1
  P    29.42140230 +1   0.53517040 +1  13.31756650 +1
  O    29.42090660 +1   2.01109420 +1  13.36001210 +1
  O    28.03311180 +1   0.03612950 +1  13.37736380 +1
  O    30.06488710 +1   0.08052820 +1  12.06832640 +1
  O    30.18233090 +1   0.02282500 +1  14.47542060 +1
  O     1.00000000 +1  20.00000000 +1   0.00000000 +1
  H     0.00000000 +1  20.00000000 +1   0.00000000 +1
  H     1.00000000 +1  21.00000000 +1   0.00000000 +1
  H     1.81839700 +1  -0.56534200 +1  -0.88850600 +1
  H     1.81822600 +1  -0.56561700 +1   0.88838100 +1
  H    -0.34636500 +1   0.46243100 +1   0.81388400 +1
  H    -0.34629300 +1   0.46276600 +1  -0.81372600 +1
  H     3.78127600 +1   2.27488300 +1   0.00085500 +1

oldgeo reseq


*
*  Many PDB files contain non-standard symbols for elements.  To allow
*  these symbols to be read correctly, a translation is necessary.
*  This translation is case insensitive.  In this example, the symbol
*  "q" indicates a nitrogen atom (atomic number 7), and "me" indicates
*  a carbon atom.
*
*  Keyword "PDB" is present here, but is not essential.  When several
*  PDB files are run as part of a single job, each file, after the
*  first file, must have keyword "PDB".
*
  NOMM PDB  charge=-1 reseq &  MOZYME geo-ok residues
   PDB(Q:7,ME:6,J:6,R:8,BC:6,GG:6,VQ:6,EC:6,ZQ:7,EO:8,QQ:8,SV:6,AW:8,E:1)
 SH3
ATOM      1 q    LYS     6      17.546  22.857   3.744  1.00 78.76
ATOM      2 me   LYS     6      17.059  21.556   4.196  1.00 76.30
ATOM      3 j    LYS     6      15.974  21.754   5.234  1.00 65.62
ATOM      4 r    LYS     6      15.949  22.802   5.886  1.00 77.26
ATOM      5 bc   LYS     6      18.161  20.746   4.864  1.00 81.62
ATOM      6 gg   LYS     6      18.652  19.550   4.078  1.00 87.15
ATOM      7 vq   LYS     6      20.167  19.434   4.200  1.00 95.44
ATOM      8 ec   LYS     6      20.882  20.786   4.192  1.00100.00
ATOM      9 zq   LYS     6      22.180  20.797   4.905  1.00100.00
ATOM     10 q    GLU     7      15.191  20.705   5.471  1.00 38.83
ATOM     11 me   GLU     7      14.162  20.730   6.475  1.00 33.15
ATOM     12 j    GLU     7      14.746  21.133   7.820  1.00 20.72
ATOM     13 r    GLU     7      15.901  20.827   8.122  1.00 26.02
ATOM     14 bc   GLU     7      13.444  19.393   6.637  1.00 52.26
ATOM     15 gg   GLU     7      12.288  19.204   5.638  1.00 76.68
ATOM     16 vq   GLU     7      11.081  18.459   6.172  1.00 94.38
ATOM     17 eo1  GLU     7      10.244  18.948   6.919  1.00100.00
ATOM     18 qq2  GLU     7      10.981  17.244   5.682  1.00100.00
ATOM     19 q    LEU     8      13.967  21.964   8.495  1.00 21.34
ATOM     20 me   LEU     8      14.317  22.428   9.805  1.00 25.70
ATOM     21 J    LEU     8      13.339  21.843  10.805  1.00 25.57
ATOM     22 r    LEU     8      12.147  21.718  10.524  1.00 29.88
ATOM     23 bc   LEU     8      14.219  23.962   9.879  1.00 26.56
ATOM     24 gg   LEU     8      15.045  24.619   8.784  1.00 27.51
ATOM     25 vq1  LEU     8      14.895  26.138   8.875  1.00 30.70
ATOM     26 vq2  LEU     8      16.493  24.215   8.999  1.00 29.29
ATOM     27 q    VAL     9      13.805  21.618  12.040  1.00 24.23
ATOM     28 me   VAL     9      12.854  21.230  13.058  1.00 20.73
ATOM     29 j    VAL     9      13.140  22.108  14.267  1.00 15.52
ATOM     30 r    VAL     9      14.263  22.567  14.493  1.00 22.32
ATOM     31 bc   VAL     9      13.012  19.745  13.457  1.00 27.00
ATOM     32 gg1  VAL     9      12.514  18.881  12.312  1.00 26.59
ATOM     33 gg2  VAL     9      14.446  19.389  13.823  1.00 21.87
ATOM     34 q    LEU    10      12.141  22.214  15.051  1.00 19.27
ATOM     35 me   LEU    10      12.275  22.955  16.291  1.00 21.59
ATOM     36 j    LEU    10      12.384  21.921  17.422  1.00 21.66
ATOM     37 r    LEU    10      11.508  21.069  17.525  1.00 21.74
ATOM     38 bc   LEU    10      10.922  23.734  16.486  1.00 22.58
ATOM     39 gg   LEU    10      10.653  24.229  17.915  1.00 20.72
ATOM     40 vq1  LEU    10      11.702  25.247  18.284  1.00 23.17
ATOM     41 vq2  LEU    10       9.287  24.890  17.997  1.00 23.93
ATOM     42 q    ALA    11      13.282  22.168  18.353  1.00 19.76
ATOM     43 me   ALA    11      13.421  21.354  19.556  1.00 21.71
ATOM     44 j    ALA    11      12.266  21.667  20.517  1.00 28.80
ATOM     45 r    ALA    11      12.090  22.828  20.949  1.00 29.01
ATOM     46 bc   ALA    11      14.800  21.605  20.236  1.00 24.04
ATOM     47 q    LEU    12      11.422  20.689  20.795  1.00 20.59
ATOM     48 me   LEU    12      10.373  20.966  21.742  1.00 24.62
ATOM     49 j    LEU    12      10.832  20.813  23.207  1.00 28.81
ATOM     50 r    LEU    12      10.221  21.351  24.133  1.00 28.22
ATOM     51 bc   LEU    12       9.112  20.143  21.463  1.00 21.00
ATOM     52 gg   LEU    12       8.680  20.155  20.013  1.00 26.95
ATOM     53 vq1  LEU    12       7.602  19.120  19.771  1.00 27.87
ATOM     54 vq2  LEU    12       8.070  21.491  19.607  1.00 31.27
ATOM     55 q    TYR    13      11.900  20.079  23.453  1.00 22.02
ATOM     56 me   TYR    13      12.375  19.814  24.803  1.00 20.27
ATOM     57 j    TYR    13      13.837  19.737  24.803  1.00 22.60
ATOM     58 r    TYR    13      14.459  19.447  23.769  1.00 28.30
ATOM     59 bc   TYR    13      11.895  18.427  25.409  1.00 23.21
ATOM     60 gg   TYR    13      10.402  18.242  25.397  1.00 23.31
ATOM     61 vq1  TYR    13       9.576  18.698  26.429  1.00 24.57
ATOM     62 vq2  TYR    13       9.797  17.671  24.281  1.00 26.07
ATOM     63 ec1  TYR    13       8.187  18.699  26.288  1.00 25.36
ATOM     64 ec2  TYR    13       8.415  17.507  24.202  1.00 32.70
ATOM     65 sv   TYR    13       7.601  18.079  25.182  1.00 33.30
ATOM     66 aw   TYR    13       6.228  17.955  25.054  1.00 38.03
ATOM     67 e    ASP    14      14.403  19.906  25.988  1.00 22.45
ATOM        2H   LYS     6      17.918  23.362   4.522  1.00 98.45   1
ATOM        3H   LYS     6      18.262  22.725   3.059  1.00 98.45   1
ATOM        1HA  LYS     6      16.691  21.046   3.418  1.00 95.38   1
ATOM        1HB  LYS     6      17.812  20.419   5.742  1.00102.03   1
ATOM        2HB  LYS     6      18.938  21.356   5.020  1.00102.03   1
ATOM        1HG  LYS     6      18.407  19.660   3.115  1.00108.94   1
ATOM        2HG  LYS     6      18.228  18.718   4.437  1.00108.94   1
ATOM        1HD  LYS     6      20.508  18.892   3.432  1.00119.30   1
ATOM        2HD  LYS     6      20.382  18.968   5.058  1.00119.30   1
ATOM        1HE  LYS     6      20.271  21.452   4.620  1.00125.00   1
ATOM        2HE  LYS     6      21.034  21.040   3.237  1.00125.00   1
ATOM        1H   GLU     7      15.270  19.843   4.970  1.00 48.54   1
ATOM        1HA  GLU     7      13.485  21.417   6.211  1.00 41.44   1
ATOM        1HB  GLU     7      13.072  19.338   7.564  1.00 65.32   1
ATOM        2HB  GLU     7      14.104  18.655   6.499  1.00 65.32   1
ATOM        1HG  GLU     7      12.647  18.699   4.853  1.00 95.85   1
ATOM        2HG  GLU     7      11.992  20.112   5.343  1.00 95.85   1
ATOM        1H   LEU     8      13.101  22.314   8.139  1.00 26.68   1
ATOM        1HA  LEU     8      15.247  22.137  10.030  1.00 32.13   1
ATOM        1HB  LEU     8      14.554  24.264  10.772  1.00 33.20   1
ATOM        2HB  LEU     8      13.261  24.229   9.775  1.00 33.20   1
ATOM        1HG  LEU     8      14.734  24.301   7.888  1.00 34.39   1
ATOM        1HD1 LEU     8      13.933  26.385   8.761  1.00 38.38   1
ATOM        2HD1 LEU     8      15.216  26.452   9.769  1.00 38.38   1
ATOM        3HD1 LEU     8      15.438  26.570   8.155  1.00 38.38   1
ATOM        1HD2 LEU     8      16.796  24.527   9.900  1.00 36.61   1
ATOM        2HD2 LEU     8      16.573  23.220   8.947  1.00 36.61   1
ATOM        3HD2 LEU     8      17.064  24.633   8.292  1.00 36.61   1
ATOM        1H   VAL     9      14.764  21.699  12.311  1.00 30.29   1
ATOM        1HA  VAL     9      11.923  21.396  12.732  1.00 25.91   1
ATOM        1HB  VAL     9      12.433  19.572  14.254  1.00 33.75   1
ATOM        1HG1 VAL     9      11.551  19.085  12.134  1.00 33.24   1
ATOM        2HG1 VAL     9      13.052  19.072  11.491  1.00 33.24   1
ATOM        3HG1 VAL     9      12.610  17.916  12.556  1.00 33.24   1
ATOM        1HG2 VAL     9      15.043  19.562  13.040  1.00 27.34   1
ATOM        2HG2 VAL     9      14.741  19.949  14.597  1.00 27.34   1
ATOM        3HG2 VAL     9      14.496  18.422  14.073  1.00 27.34   1
ATOM        1H   LEU    10      11.229  21.829  14.908  1.00 24.09   1
ATOM        1HA  LEU    10      13.061  23.572  16.273  1.00 26.99   1
ATOM        1HB  LEU    10      10.180  23.120  16.217  1.00 28.23   1
ATOM        2HB  LEU    10      10.939  24.524  15.873  1.00 28.23   1
ATOM        1HG  LEU    10      10.693  23.459  18.551  1.00 25.90   1
ATOM        1HD1 LEU    10      12.607  24.825  18.237  1.00 28.96   1
ATOM        2HD1 LEU    10      11.659  26.016  17.646  1.00 28.96   1
ATOM        3HD1 LEU    10      11.535  25.576  19.214  1.00 28.96   1
ATOM        1HD2 LEU    10       9.256  25.669  17.371  1.00 29.91   1
ATOM        2HD2 LEU    10       8.581  24.229  17.743  1.00 29.91   1
ATOM        3HD2 LEU    10       9.126  25.207  18.932  1.00 29.91   1
ATOM        1H   ALA    11      13.935  22.925  18.312  1.00 24.70   1
ATOM        1HA  ALA    11      13.366  20.390  19.296  1.00 27.14   1
ATOM        1HB  ALA    11      15.534  21.368  19.599  1.00 30.05   1
ATOM        2HB  ALA    11      14.877  22.570  20.488  1.00 30.05   1
ATOM        3HB  ALA    11      14.875  21.039  21.057  1.00 30.05   1
ATOM        1H   LEU    12      11.452  19.770  20.401  1.00 25.74   1
ATOM        1HA  LEU    12      10.122  21.926  21.619  1.00 30.78   1
ATOM        1HB  LEU    12       8.369  20.514  22.020  1.00 26.25   1
ATOM        2HB  LEU    12       9.292  19.198  21.735  1.00 26.25   1
ATOM        1HG  LEU    12       9.468  19.958  19.429  1.00 33.69   1
ATOM        1HD1 LEU    12       7.955  18.212  19.997  1.00 34.84   1
ATOM        2HD1 LEU    12       6.810  19.323  20.347  1.00 34.84   1
ATOM        3HD1 LEU    12       7.329  19.142  18.809  1.00 34.84   1
ATOM        1HD2 LEU    12       7.266  21.676  20.173  1.00 39.09   1
ATOM        2HD2 LEU    12       8.744  22.218  19.737  1.00 39.09   1
ATOM        3HD2 LEU    12       7.799  21.455  18.645  1.00 39.09   1
ATOM        1H   TYR    13      12.459  19.653  22.741  1.00 27.53   1
ATOM        1HA  TYR    13      12.084  20.556  25.407  1.00 25.34   1
ATOM        1HB  TYR    13      12.230  18.385  26.350  1.00 29.01   1
ATOM        2HB  TYR    13      12.326  17.704  24.869  1.00 29.01   1
ATOM        1HD1 TYR    13       9.987  19.028  27.279  1.00 30.71   1
ATOM        1HE1 TYR    13       7.613  19.142  26.977  1.00 31.70   1
ATOM        1HE2 TYR    13       8.009  16.985  23.452  1.00 40.88   1
ATOM        1HD2 TYR    13      10.367  17.371  23.516  1.00 32.59   1

 mozyme rapid cycles=3 NOMM


  N(    1 CYS*  1)       0.00000000 +0    0.0000000 +0    0.0000000 +0                    -0.5277
  C(    2 CYS*  1)       1.45099200 +0    0.0000000 +0    0.0000000 +0                    -0.0428
  C(    3 CYS*  1)       2.07379016 +0    1.3847514 +0    0.0000000 +0                     0.5519
  O(    4 CYS*  1)       3.16479845 +0    1.5510512 +0    0.5346009 +0                    -0.5683
  C(    5 CYS   1)       1.98010532 +0   -0.7816083 +0   -1.2061384 +0                    -0.3425
  S(    6 CYS   1)       2.91021593 +0   -2.2138976 +0   -0.5916694 +0                    -0.2320
  H(    7 CYS*  1)       1.78639414 +0   -0.4791530 +0    0.9215042 +0                     0.1722
  H(    8 CYS   1)       2.66987764 +0   -0.1661407 +0   -1.7918980 +0                     0.1791
  H(    9 CYS   1)       1.16732537 +0   -1.1139738 +0   -1.8582339 +0                     0.1624
  H(   10 CYS   1)       3.33442776 +0   -2.8105177 +0   -1.7526284 +0                     0.1899
  H(   11 CYS*  1)      -0.45944146 +0   -0.5439661 +0   -0.7191795 +0                     0.2057
  H(   12 CYS*  1)      -0.45944146 +0   -0.5439661 +0    0.7191795 +0                     0.2126
  N(   13 PHE*  2)       1.41779186 +0    2.3818640 +0   -0.5930817 +0                    -0.4170
  C(   14 PHE*  2)       1.96005201 +0    3.7395708 +0   -0.5873182 +0                    -0.0359
  C(   15 PHE*  2)       0.87144992 +0    4.6925379 +0   -0.0859199 +0                     0.5204
  O(   16 PHE*  2)      -0.30894710 +0    4.3852105 +0   -0.2277412 +0                    -0.5689
  C(   17 PHE   2)       2.58984680 +0    4.0757744 +0   -1.9613244 +0                    -0.3132
  C(   18 PHE   2)       3.95504011 +0    3.4174209 +0   -2.2109945 +0                     0.0822
  C(   19 PHE   2)       5.13263384 +0    4.0760823 +0   -1.8023387 +0                    -0.1983
  C(   20 PHE   2)       6.39390379 +0    3.5338821 +0   -2.0746443 +0                    -0.1080
  C(   21 PHE   2)       6.51251534 +0    2.3040175 +0   -2.7409980 +0                    -0.1653
  C(   22 PHE   2)       5.35236761 +0    1.6339502 +0   -3.1585724 +0                    -0.1133
  C(   23 PHE   2)       4.08327785 +0    2.1864831 +0   -2.9055825 +0                    -0.1926
  H(   24 PHE*  2)       2.75184646 +0    3.8479695 +0    0.1426395 +0                     0.1744
  H(   25 PHE   2)       2.74129210 +0    5.1566073 +0   -1.9998683 +0                     0.1579
  H(   26 PHE   2)       1.90797747 +0    3.8313152 +0   -2.7790034 +0                     0.1633
  H(   27 PHE   2)       5.07815939 +0    5.0182815 +0   -1.2765870 +0                     0.1473
  H(   28 PHE   2)       7.28256125 +0    4.0711027 +0   -1.8000485 +0                     0.1402
  H(   29 PHE   2)       3.20599873 +0    1.6658896 +0   -3.2578962 +0                     0.1428
  H(   30 PHE   2)       5.45626342 +0    0.6951745 +0   -3.6940611 +0                     0.1393
  H(   31 PHE   2)       7.49097179 +0    1.8927662 +0   -2.9377954 +0                     0.1455
  H(   32 PHE*  2)       0.46717507 +0    2.2471723 +0   -0.9238687 +0                     0.3059
  N(   33 GLU*  3)       1.23320241 +0    5.8266104 +0    0.5208984 +0                    -0.4259
  C(   34 GLU*  3)       0.26492485 +0    6.8517935 +0    0.8919516 +0                    -0.0360
  C(   35 GLU*  3)       0.31272594 +0    7.9119232 +0   -0.2244470 +0                     0.5132
  O(   36 GLU*  3)       1.39993820 +0    8.1980713 +0   -0.7103118 +0                    -0.5913
  C(   37 GLU   3)       0.56056668 +0    7.4759401 +0    2.2689288 +0                    -0.2691
  C(   38 GLU   3)       1.27996141 +0    6.5571211 +0    3.2666683 +0                    -0.3489
  C(   39 GLU   3)       1.60234572 +0    7.3416902 +0    4.5312735 +0                     0.6185
  O(   40 GLU   3)       2.41760942 +0    8.2681242 +0    4.3634539 +0                    -0.4499
  O(   41 GLU   3)       1.02819708 +0    7.0347336 +0    5.6046982 +0                    -0.5562
  H(   42 GLU*  3)      -0.71623918 +0    6.4059436 +0    1.0059751 +0                     0.1764
  H(   43 GLU   3)      -0.39373680 +0    7.7519156 +0    2.7226369 +0                     0.1620
  H(   44 GLU   3)       1.15143293 +0    8.3863594 +0    2.1332694 +0                     0.1709
  H(   45 GLU   3)       2.23164513 +0    6.2323719 +0    2.8483475 +0                     0.1729
  H(   46 GLU   3)       0.67739509 +0    5.6796776 +0    3.4974943 +0                     0.1942
  H(   47 GLU   3)       2.66377974 +0    8.7825627 +0    5.0596961 +0                     0.3403
  H(   48 GLU*  3)       2.20037691 +0    6.1233889 +0    0.4986194 +0                     0.2825
  N(   49 PRO*  4)      -0.81037727 +0    8.4883333 +0   -0.6911228 +0                    -0.2995
  C(   50 PRO*  4)      -0.74345754 +0    9.4444839 +0   -1.8094815 +0                    -0.0429
  C(   51 PRO*  4)      -0.56490033 +0   10.9221745 +0   -1.4350172 +0                     0.5534
  O(   52 PRO*  4)      -0.97286793 +0   11.3220083 +0   -0.3397729 +0                    -0.5136
  C(   53 PRO   4)      -2.04706964 +0    9.2948622 +0   -2.5832782 +0                    -0.2918
  C(   54 PRO   4)      -2.98078519 +0    8.4666826 +0   -1.7012485 +0                    -0.2634
  C(   55 PRO   4)      -2.11526112 +0    7.8461918 +0   -0.6051005 +0                    -0.1154
  H(   56 PRO*  4)       0.08472957 +0    9.1611353 +0   -2.4598702 +0                     0.1550
  H(   57 PRO   4)      -1.84296387 +0    8.8049594 +0   -3.5358169 +0                     0.1429
  H(   58 PRO   4)      -2.49444963 +0   10.2736677 +0   -2.7631425 +0                     0.1758
  H(   59 PRO   4)      -3.47427924 +0    7.6986985 +0   -2.3015559 +0                     0.1432
  H(   60 PRO   4)      -3.72642575 +0    9.1230238 +0   -1.2504655 +0                     0.1585
  H(   61 PRO   4)      -2.58715895 +0    7.9656798 +0    0.3722204 +0                     0.1503
  H(   62 PRO   4)      -2.01132190 +0    6.7812157 +0   -0.8278538 +0                     0.1443
  N(   63 PRO*  5)      -0.01625367 +0   11.7401177 +0   -2.3714447 +0                    -0.3618
  C(   64 PRO*  5)       0.12364438 +0   13.1605471 +0   -2.1476019 +0                    -0.0323
  C(   65 PRO*  5)      -1.23361906 +0   13.8718245 +0   -2.0343069 +0                     0.5576
  O(   66 PRO*  5)      -2.27738329 +0   13.3068231 +0   -2.3792183 +0                    -0.5559
  C(   67 PRO   5)       0.90390921 +0   13.7452462 +0   -3.3305719 +0                    -0.2965
  C(   68 PRO   5)       0.95793153 +0   12.6612978 +0   -4.3872443 +0                    -0.2772
  C(   69 PRO   5)       0.41218906 +0   11.3944417 +0   -3.7247451 +0                    -0.0882
  H(   70 PRO*  5)       0.71694656 +0   13.2575281 +0   -1.2394408 +0                     0.1684
  H(   71 PRO   5)       1.91179930 +0   14.0317702 +0   -3.0341627 +0                     0.1464
  H(   72 PRO   5)       0.39474299 +0   14.6053473 +0   -3.7657413 +0                     0.1524
  H(   73 PRO   5)       1.98453053 +0   12.5302527 +0   -4.7274600 +0                     0.1448
  H(   74 PRO   5)       0.33214223 +0   12.9569266 +0   -5.2302426 +0                     0.1483
  H(   75 PRO   5)      -0.45319096 +0   11.0550691 +0   -4.2947361 +0                     0.1358
  H(   76 PRO   5)       1.19781605 +0   10.6359994 +0   -3.7276863 +0                     0.1383
  N(   77 PRO*  6)      -1.20769677 +0   15.1487536 +0   -1.6191422 +0                    -0.3347
  C(   78 PRO*  6)      -0.00252157 +0   15.8405682 +0   -1.1828985 +0                    -0.0702
  C(   79 PRO*  6)       0.45832252 +0   15.3520870 +0    0.1830501 +0                     0.5066
  O(   80 PRO*  6)      -0.17138782 +0   14.5023053 +0    0.8198711 +0                    -0.5084
  C(   81 PRO   6)      -0.32014285 +0   17.3341043 +0   -1.1854037 +0                    -0.2846
  C(   82 PRO   6)      -1.83962333 +0   17.3869119 +0   -1.0666825 +0                    -0.2813
  C(   83 PRO   6)      -2.35286315 +0   16.0404615 +0   -1.5956286 +0                    -0.0786
  H(   84 PRO*  6)       0.84089131 +0   15.7223991 +0   -1.8573269 +0                     0.1441
  H(   85 PRO   6)       0.01053086 +0   17.7647073 +0   -2.1361596 +0                     0.1491
  H(   86 PRO   6)       0.16106367 +0   17.8574649 +0   -0.3571723 +0                     0.1585
  H(   87 PRO   6)      -2.23589020 +0   18.2281933 +0   -1.6363679 +0                     0.1465
  H(   88 PRO   6)      -2.09569012 +0   17.4847864 +0   -0.0114461 +0                     0.1556
  H(   89 PRO   6)      -3.11245643 +0   15.6410131 +0   -0.9233082 +0                     0.1569
  H(   90 PRO   6)      -2.76694686 +0   16.1655385 +0   -2.5996700 +0                     0.1383
  N(   91 ALA*  7)       1.58041048 +0   15.9157577 +0    0.6155999 +0                    -0.4483
  C(   92 ALA*  7)       2.11928945 +0   15.7561422 +0    1.9436940 +0                    -0.0110
  C(   93 ALA*  7)       2.29979079 +0   17.1428506 +0    2.5234178 +0                     0.5075
  O(   94 ALA*  7)       2.73479024 +0   18.0544669 +0    1.8181781 +0                    -0.5811
  C(   95 ALA   7)       3.45631696 +0   15.0337856 +0    1.8886293 +0                    -0.4864
  H(   96 ALA*  7)       1.43690845 +0   15.1963449 +0    2.5757590 +0                     0.1715
  H(   97 ALA   7)       4.16389165 +0   15.6243308 +0    1.3073368 +0                     0.1720
  H(   98 ALA   7)       3.32182200 +0   14.0531397 +0    1.4331517 +0                     0.1800
  H(   99 ALA   7)       3.82622472 +0   14.9206867 +0    2.9074359 +0                     0.1664
  H(  100 ALA*  7)       1.97844417 +0   16.6779320 +0    0.0813065 +0                     0.2815
  N(  101 THR*  8)       1.96293929 +0   17.2950227 +0    3.7999111 +0                    -0.3854
  C(  102 THR*  8)       2.23933648 +0   18.5272072 +0    4.5065022 +0                    -0.1030
  C(  103 THR*  8)       3.68343362 +0   18.4420860 +0    4.9625777 +0                     0.5136
  O(  104 THR*  8)       4.03991394 +0   17.4734097 +0    5.6418014 +0                    -0.5887
  C(  105 THR   8)       1.35242599 +0   18.6415592 +0    5.7473458 +0                     0.1970
  C(  106 THR   8)       1.50134969 +0   20.0348032 +0    6.3590877 +0                    -0.5669
  O(  107 THR   8)       0.00132329 +0   18.4022678 +0    5.4290256 +0                    -0.5402
  H(  108 THR*  8)       2.08346589 +0   19.3896285 +0    3.8515833 +0                     0.1916
  H(  109 THR   8)       1.66255035 +0   17.8968089 +0    6.4771600 +0                     0.1236
  H(  110 THR   8)       1.21200833 +0   20.7893253 +0    5.6273814 +0                     0.1825
  H(  111 THR   8)       2.53211366 +0   20.2153623 +0    6.6628616 +0                     0.1760
  H(  112 THR   8)       0.86556219 +0   20.1206427 +0    7.2381388 +0                     0.1690
  H(  113 THR   8)      -0.51158846 +0   18.4975358 +0    6.2345406 +0                     0.3188
  H(  114 THR*  8)       1.72616954 +0   16.4763331 +0    4.3518101 +0                     0.2884
  N(  115 THR*  9)       4.49092443 +0   19.4523975 +0    4.6595025 +0                    -0.3588
  C(  116 THR*  9)       5.81522896 +0   19.5413917 +0    5.2274957 +0                    -0.1363
  C(  117 THR*  9)       5.94660256 +0   20.8001579 +0    6.0465170 +0                     0.5281
  O(  118 THR*  9)       5.27912830 +0   21.7984821 +0    5.7797128 +0                    -0.5587
  C(  119 THR   9)       6.88521154 +0   19.4708376 +0    4.1519590 +0                     0.2051
  C(  120 THR   9)       6.97199839 +0   18.0404663 +0    3.6274132 +0                    -0.5566
  O(  121 THR   9)       6.56368868 +0   20.3617334 +0    3.1114734 +0                    -0.5354
  H(  122 THR*  9)       5.99005070 +0   18.7240930 +0    5.9081987 +0                     0.1872
  H(  123 THR   9)       7.84724119 +0   19.7421500 +0    4.5901407 +0                     0.1083
  H(  124 THR   9)       6.01284104 +0   17.7387474 +0    3.2037985 +0                     0.1906
  H(  125 THR   9)       7.20832497 +0   17.3839218 +0    4.4651422 +0                     0.1722
  H(  126 THR   9)       7.75831670 +0   17.9469660 +0    2.8787106 +0                     0.1654
  H(  127 THR   9)       7.24455699 +0   20.2918461 +0    2.4585245 +0                     0.3159
  H(  128 THR*  9)       4.15568835 +0   20.2803593 +0    4.1850846 +0                     0.3036
  N(  129 THR* 10)       6.83841398 +1   20.7382051 +1    7.0280713 +1                    -0.4101
  C(  130 THR* 10)       7.22450712 +1   21.9119757 +1    7.7790654 +1                    -0.1375
  C(  131 THR* 10)       8.73867158 +1   21.9791976 +1    7.7837040 +1                     0.3433
  O(  132 THR* 10)       9.39575286 +1   21.0501558 +1    7.3370009 +1                    -0.4358
  C(  133 THR  10)       6.63820005 +1   21.8751914 +1    9.1893475 +1                     0.2061
  C(  134 THR  10)       5.18992144 +1   21.3763648 +1    9.1655664 +1                    -0.5472
  O(  135 THR  10)       7.41735590 +1   21.0531407 +1   10.0415344 +1                    -0.5598
  H(  136 THR* 10)       6.85488961 +1   22.8070190 +1    7.2855933 +1                     0.1913
  H(  137 THR  10)       6.64092510 +1   22.8971324 +1    9.5702770 +1                     0.1013
  H(  138 THR  10)       5.13838011 +1   20.3405282 +1    8.8262168 +1                     0.1826
  H(  139 THR  10)       4.60661513 +1   22.0040775 +1    8.4911400 +1                     0.1815
  H(  140 THR  10)       4.75482241 +1   21.4269152 +1   10.1641116 +1                     0.1621
  H(  141 THR  10)       7.09194963 +1   21.1263000 +1   10.9468837 +1                     0.3228
  H(  142 THR* 10)       7.38916215 +1   19.8917886 +1    7.1571808 +1                     0.2953
  H(  143 GLN* 11)       9.27115191 +1   23.1199922 +1    8.2314004 +1                     0.1502
 
0scf residues mozyme
 Elements start off in alphabetic order

  C       0.12364438 +1   13.1605471 +1   -2.1476019 +1           
  C       0.26492485 +1    6.8517935 +1    0.8919516 +1           
  C       0.31272594 +1    7.9119232 +1   -0.2244470 +1           
  C       0.41218906 +1   11.3944417 +1   -3.7247451 +1           
  C       0.56056668 +1    7.4759401 +1    2.2689288 +1           
  C       0.87144992 +1    4.6925379 +1   -0.0859199 +1           
  C       0.90390921 +1   13.7452462 +1   -3.3305719 +1           
  C       0.95793153 +1   12.6612978 +1   -4.3872443 +1           
  C       1.27996141 +1    6.5571211 +1    3.2666683 +1           
  C       1.45099200 +1    0.0000000 +0    0.0000000 +0           
  C       1.60234572 +1    7.3416902 +1    4.5312735 +1           
  C       1.96005201 +1    3.7395708 +1   -0.5873182 +1           
  C       1.98010532 +1   -0.7816083 +1   -1.2061384 +1           
  C       2.07379016 +1    1.3847514 +1    0.0000000 +0           
  C       2.58984680 +1    4.0757744 +1   -1.9613244 +1           
  C       3.95504011 +1    3.4174209 +1   -2.2109945 +1           
  C       4.08327785 +1    2.1864831 +1   -2.9055825 +1           
  C       5.13263384 +1    4.0760823 +1   -1.8023387 +1           
  C       5.35236761 +1    1.6339502 +1   -3.1585724 +1           
  C       6.39390379 +1    3.5338821 +1   -2.0746443 +1           
  C       6.51251534 +1    2.3040175 +1   -2.7409980 +1           
  C      -0.56490033 +1   10.9221745 +1   -1.4350172 +1           
  C      -0.74345754 +1    9.4444839 +1   -1.8094815 +1           
  C      -1.23361906 +1   13.8718245 +1   -2.0343069 +1           
  C      -2.04706964 +1    9.2948622 +1   -2.5832782 +1           
  C      -2.11526112 +1    7.8461918 +1   -0.6051005 +1           
  C      -2.98078519 +1    8.4666826 +1   -1.7012485 +1           
  H       0.08472957 +1    9.1611353 +1   -2.4598702 +1           
  H       0.33214223 +1   12.9569266 +1   -5.2302426 +1           
  H       0.39474299 +1   14.6053473 +1   -3.7657413 +1           
  H       0.46717507 +1    2.2471723 +1   -0.9238687 +1           
  H       0.67739509 +1    5.6796776 +1    3.4974943 +1           
  H       0.71694656 +1   13.2575281 +1   -1.2394408 +1           
  H       1.15143293 +1    8.3863594 +1    2.1332694 +1           
  H       1.16732537 +1   -1.1139738 +1   -1.8582339 +1           
  H       1.19781605 +1   10.6359994 +1   -3.7276863 +1           
  H       1.78639414 +1   -0.4791530 +1    0.9215042 +1           
  H       1.90797747 +1    3.8313152 +1   -2.7790034 +1           
  H       1.91179930 +1   14.0317702 +1   -3.0341627 +1           
  H       1.98453053 +1   12.5302527 +1   -4.7274600 +1           
  H       2.20037691 +1    6.1233889 +1    0.4986194 +1           
  H       2.23164513 +1    6.2323719 +1    2.8483475 +1           
  H       2.66377974 +1    8.7825627 +1    5.0596961 +1           
  H       2.66987764 +1   -0.1661407 +1   -1.7918980 +1           
  H       2.74129210 +1    5.1566073 +1   -1.9998683 +1           
  H       2.75184646 +1    3.8479695 +1    0.1426395 +1           
  H       3.20599873 +1    1.6658896 +1   -3.2578962 +1           
  H       3.33442776 +1   -2.8105177 +1   -1.7526284 +1           
  H       5.07815939 +1    5.0182815 +1   -1.2765870 +1           
  H       5.45626342 +1    0.6951745 +1   -3.6940611 +1           
  H       7.28256125 +1    4.0711027 +1   -1.8000485 +1           
  H       7.49097179 +1    1.8927662 +1   -2.9377954 +1           
  H      -0.39373680 +1    7.7519156 +1    2.7226369 +1           
  H      -0.45319096 +1   11.0550691 +1   -4.2947361 +1           
  H      -0.45944146 +1   -0.5439661 +1    0.7191795 +1           
  H      -0.45944146 +1   -0.5439661 +1   -0.7191795 +1           
  H      -0.71623918 +1    6.4059436 +1    1.0059751 +1           
  H      -1.20769677 +1   15.1487536 +1   -1.6191422 +1           
  H      -1.84296387 +1    8.8049594 +1   -3.5358169 +1           
  H      -2.01132190 +1    6.7812157 +1   -0.8278538 +1           
  H      -2.49444963 +1   10.2736677 +1   -2.7631425 +1           
  H      -2.58715895 +1    7.9656798 +1    0.3722204 +1           
  H      -3.47427924 +1    7.6986985 +1   -2.3015559 +1           
  H      -3.72642575 +1    9.1230238 +1   -1.2504655 +1           
  N       0.00000000 +0    0.0000000 +0    0.0000000 +0           
  N       1.23320241 +1    5.8266104 +1    0.5208984 +1           
  N       1.41779186 +1    2.3818640 +1   -0.5930817 +1           
  N      -0.01625367 +1   11.7401177 +1   -2.3714447 +1           
  N      -0.81037727 +1    8.4883333 +1   -0.6911228 +1           
  O       1.02819708 +1    7.0347336 +1    5.6046982 +1           
  O       1.39993820 +1    8.1980713 +1   -0.7103118 +1           
  O       2.41760942 +1    8.2681242 +1    4.3634539 +1           
  O       3.16479845 +1    1.5510512 +1    0.5346009 +1           
  O      -0.30894710 +1    4.3852105 +1   -0.2277412 +1           
  O      -0.97286793 +1   11.3220083 +1   -0.3397729 +1           
  O      -2.27738329 +1   13.3068231 +1   -2.3792183 +1           
  S       2.91021593 +1   -2.2138976 +1   -0.5916694 +1        

oldgeo reseq 
  Elements start off in alphabetic order

*
*  
*
   BONDS PI  gradients OPT-B RESIDUES & 1SCF MOZYME   PM3  POPS  


  N     0.00000000 +0    0.0000000 +0    0.0000000 +0                         0.0000
  C     1.46821700 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.0000
  C     1.54585729 +1  106.0659441 +1    0.0000000 +0     2     1     0       0.0000
  O     1.21943448 +1  125.0476726 +1  -67.9952319 +1     3     2     1       0.0000
  C     1.57966675 +1  116.4346514 +1 -126.6891191 +1     2     1     3       0.0000
  O     1.40301816 +1  107.4034966 +1  -49.2098420 +1     5     2     1       0.0000
  C     1.55391532 +1  113.0686201 +1 -172.3912548 +1     5     2     1       0.0000
  H     1.00832310 +1  110.1934520 +1 -159.1285686 +1     1     2     3       0.0000
  H     1.00833310 +1  111.4932628 +1   83.7624376 +1     1     2     3       0.0000
  H     0.94686622 +1  111.5612219 +1  163.4897883 +1     6     5     2       0.0000
  H     1.12300580 +1  106.7728544 +1  113.3803221 +1     2     1     3       0.0000
  H     1.12760393 +1  108.5699409 +1   69.3030456 +1     5     2     1       0.0000
  H     1.10939826 +1  110.8585768 +1  177.9427057 +1     7     5     2       0.0000
  H     1.10801717 +1  112.3987439 +1   57.4780496 +1     7     5     2       0.0000
  H     1.10800333 +1  110.7856169 +1  -63.4502500 +1     7     5     2       0.0000
  O     1.49999983 +1  113.5090856 +1  111.2452012 +1     3     2     1       0.0000
  H     0.95000047 +1  119.9994806 +1   97.3088779 +1    16     3     2       0.0000
 
SYMMETRY EPS=78.4 MOZ MNDO 1scf hcore gradients
 Formaldehyde
 DR=NLM1967 D=2.33 I=10.1 IR=LLNBS82 HR=C&P1970 H=-25.95 cp=8.46 s=52.29
  O         0.00000000 +0    0.0000000 +0    0.0000000 +0                        -0.3922
  C         1.22308737 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.3463
  H         1.10434725 +1  122.9766300 +1    0.0000000 +0     2     1     0       0.0229
  H         1.10434725 +0  122.9766300 +0  180.0000000 +0     2     1     3       0.0230
 
   3  1    4
   3  2    4
 
mozyme 1scf cvb(1:-2;1:-6;1:-10)
Hafnium tetrapropoxide

 Hf         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.6738
  O         1.83036328 +1    0.0000000 +0    0.0000000 +0                     -0.4784
  C         3.24009388 +1    0.0124059 +1    0.0000000 +0                      0.0743
  C         3.75230561 +1    1.3511074 +1    0.5550346 +1                     -0.2842
  C         5.27746204 +1    1.3821868 +1    0.5700926 +1                     -0.4588
  O        -0.58299377 +1   -1.1408643 +1    1.3064861 +1                     -0.4780
  C        -1.05070740 +1   -2.0282931 +1    2.2961652 +1                      0.0743
  C         0.02371407 +1   -2.2218860 +1    3.3773674 +1                     -0.2840
  C        -0.46377851 +1   -3.1882088 +1    4.4524316 +1                     -0.4589
  O        -0.63310798 +1    1.6858810 +1    0.3227138 +1                     -0.4779
  C        -1.10509201 +1    2.9862962 +1    0.5925825 +1                      0.0738
  C        -2.46766658 +1    3.2024276 +1   -0.0835356 +1                     -0.2840
  C        -2.99993699 +1    4.6008019 +1    0.2138845 +1                     -0.4589
  O        -0.61043153 +1   -0.5749161 +1   -1.6259652 +1                     -0.4774
  C        -1.07689881 +1   -0.9874544 +1   -2.8902407 +1                      0.0740
  C        -1.26228977 +1   -2.5126081 +1   -2.9123589 +1                     -0.2840
  C        -1.76230660 +1   -2.9711904 +1   -4.2787910 +1                     -0.4589
  H         3.57573918 +1   -0.1451902 +1   -1.0470342 +1                      0.1185
  H         3.58237917 +1   -0.8411457 +1    0.6228828 +1                      0.1180
  H         3.36006755 +1    1.5164250 +1    1.5788011 +1                      0.1485
  H         3.36289250 +1    2.1919284 +1   -0.0539202 +1                      0.1485
  H         5.64581007 +1    2.3355338 +1    0.9684283 +1                      0.1498
  H         5.69796300 +1    1.2679435 +1   -0.4359421 +1                      0.1476
  H         5.69581180 +1    0.5862553 +1    1.1969278 +1                      0.1474
  H        -1.29632859 +1   -2.9885308 +1    1.7944826 +1                      0.1177
  H        -1.97992183 +1   -1.5939731 +1    2.7230119 +1                      0.1181
  H         0.28716172 +1   -1.2466577 +1    3.8340864 +1                      0.1486
  H         0.96075415 +1   -2.6014686 +1    2.9223448 +1                      0.1488
  H         0.29861376 +1   -3.3277003 +1    5.2282956 +1                      0.1498
  H        -0.68992731 +1   -4.1778925 +1    4.0385289 +1                      0.1473
  H        -1.36931063 +1   -2.8216169 +1    4.9495095 +1                      0.1474
  H        -0.34682968 +1    3.7029761 +1    0.2106745 +1                      0.1178
  H        -1.18091526 +1    3.0918676 +1    1.6961247 +1                      0.1185
  H        -3.19297086 +1    2.4388093 +1    0.2633109 +1                      0.1492
  H        -2.37966482 +1    3.0550718 +1   -1.1789582 +1                      0.1483
  H        -3.97416047 +1    4.7586976 +1   -0.2641716 +1                      0.1500
  H        -2.32611374 +1    5.3814474 +1   -0.1574348 +1                      0.1473
  H        -3.13690413 +1    4.7647837 +1    1.2893555 +1                      0.1476
  H        -0.32951769 +1   -0.6611035 +1   -3.6448978 +1                      0.1185
  H        -2.03700656 +1   -0.4618099 +1   -3.0800572 +1                      0.1177
  H        -1.97551504 +1   -2.8240020 +1   -2.1228352 +1                      0.1483
  H        -0.30673952 +1   -3.0188989 +1   -2.6679421 +1                      0.1491
  H        -1.89474649 +1   -4.0594261 +1   -4.3025171 +1                      0.1499
  H        -1.05808441 +1   -2.7128298 +1   -5.0781701 +1                      0.1475
  H        -2.72972399 +1   -2.5212346 +1   -4.5306557 +1                      0.1473
 
mozyme 1scf cvb(1:-9;1:-4)
Ni(II)(DMG) (NIMGLO10)

 Ni         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.5219
  N         1.88455129 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.1062
  N         1.88179457 +1   84.4796091 +1    0.0000000 +0    1    2    0       0.1287
  N         1.87378635 +1   95.6925543 +1  179.9905348 +1    1    3    2       0.0494
  C         1.41686308 +1  114.7742940 +1  179.9655905 +1    4    1    3       0.0081
  C         1.34286052 +1  114.4568434 +1    0.0154282 +1    3    1    2      -0.0207
  C         1.48746464 +1  121.1070194 +1 -179.9455709 +1    5    4    1      -0.4645
  C         1.48484099 +1  124.7152265 +1  179.9468864 +1    6    3    1      -0.4594
  N         1.87023142 +1   95.1622775 +1  179.9499932 +1    1    2    6      -0.0051
  C         1.45814395 +1  113.6815295 +1  179.9765384 +1    9    1    2       0.0303
  C         1.33920999 +1  114.6360428 +1    0.0059861 +1    2    1    3       0.0087
  O         1.28023045 +1  128.1145336 +1 -179.6859719 +1    9    1   10      -0.4572
  O         1.32959808 +1  126.8858648 +1  179.9913450 +1    2    1   11      -0.4653
  C         1.47848402 +1  119.9943999 +1  179.8848736 +1   10    9    1      -0.4636
  C         1.48485597 +1  124.0152009 +1 -179.9101157 +1   11    2    1      -0.4613
  H         1.10521503 +1  111.3030088 +1   -0.3701479 +1    7    5    4       0.1881
  H         1.09931503 +1  111.5876879 +1  119.4842949 +1    7    5   16       0.1689
  H         1.09930088 +1  111.6099095 +1  120.9864495 +1    7    5   17       0.1687
  H         1.10581916 +1  111.0601192 +1    0.2675994 +1    8    6    3       0.1888
  H         1.09987320 +1  111.6749183 +1  119.3941336 +1    8    6   19       0.1714
  H         1.09988716 +1  111.6510375 +1  121.2221417 +1    8    6   20       0.1715
  H         1.09665001 +1  113.2296670 +1  179.1838583 +1   14   10    9       0.1652
  H         1.10397824 +1  110.7487944 +1  121.3748053 +1   14   10   22       0.1812
  H         1.10404646 +1  110.7535822 +1  117.1422778 +1   14   10   23       0.1817
  H         1.09646188 +1  113.5132087 +1 -178.8838331 +1   15   11    2       0.1703
  H         1.10403896 +1  110.7794506 +1  121.3068884 +1   15   11   25       0.1816
  H         1.10392990 +1  110.7620676 +1  117.4573905 +1   15   11   26       0.1812
  O         1.31538144 +1  126.2533186 +1  179.9916042 +1    3    1    6      -0.4952
  O         1.29691273 +1  126.9850712 +1 -179.9673384 +1    4    1    5      -0.4665
  H         1.31006085 +1  106.3105889 +1    0.0103658 +1   29    4    1       0.3949
  H         1.20692102 +1  106.1437238 +1   -0.0756508 +1   13    2    1       0.3918
 
1scf mozyme
 Dimethyl zinc
 
 Zn         0.00000000 +1    0.0000000 +1    0.0000000 +1                         0.3886
  C         1.89481108 +1    0.0000000 +1    0.0000000 +1     1     0     0      -0.6598
  C         1.89481108 +1  180.0000000 +1    0.0000000 +1     1     2     0      -0.6598
  H         1.10299516 +1  113.6231305 +1    0.0000000 +1     2     1     3       0.1552
  H         1.10299516 +1  113.6231305 +1  -60.0000000 +1     3     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1  120.0000000 +1     2     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1 -120.0000000 +1     2     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1  180.0000000 +1     3     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1   60.0000000 +1     3     1     4       0.1552
 
1scf mozyme cvb(1:-2)
 Dimethyl zinc
 
 Zn         0.00000000 +1    0.0000000 +1    0.0000000 +1                         0.3886
  C         1.89481108 +1    0.0000000 +1    0.0000000 +1     1     0     0      -0.6598
  C         1.89481108 +1  180.0000000 +1    0.0000000 +1     1     2     0      -0.6598
  H         1.10299516 +1  113.6231305 +1    0.0000000 +1     2     1     3       0.1552
  H         1.10299516 +1  113.6231305 +1  -60.0000000 +1     3     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1  120.0000000 +1     2     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1 -120.0000000 +1     2     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1  180.0000000 +1     3     1     4       0.1552
  H         1.10299516 +1  113.6231305 +1   60.0000000 +1     3     1     4       0.1552
 
  MOZYME cvb(1:-7;1:-2) charge=3 1scf


 Co        12.76200000 +1    0.0760000 +1   16.3310000 +1                         0.0000
  N        13.42900000 +1   -1.1950000 +1   14.9750000 +1                         0.0000
  N        12.11400000 +1    1.4010000 +1   17.6890000 +1                         0.0000
  N        13.10700000 +1    1.5870000 +1   15.0810000 +1                         0.0000
  N        14.62600000 +1    0.3220000 +1   17.0190000 +1                         0.0000
  N        12.48800000 +1   -1.4080000 +1   17.6390000 +1                         0.0000
  N        10.91300000 +1   -0.1490000 +1   15.6860000 +1                         0.0000
  H        13.75800000 +1   -1.8690000 +1   14.2840000 +1                         0.0000
  H        14.38900000 +1   -1.0130000 +1   15.2660000 +1                         0.0000
  H        12.48900000 +1   -1.3590000 +1   14.6760000 +1                         0.0000
  H        11.76900000 +1    2.0570000 +1   18.3890000 +1                         0.0000
  H        11.85600000 +1    2.0490000 +1   16.9440000 +1                         0.0000
  H        12.38600000 +1    0.7750000 +1   18.4200000 +1                         0.0000
  H        12.76200000 +1    2.2430000 +1   15.7810000 +1                         0.0000
  H        12.70000000 +1    1.5780000 +1   14.1450000 +1                         0.0000
  H        14.01600000 +1    1.7110000 +1   14.6840000 +1                         0.0000
  H        14.28100000 +1    0.9780000 +1   17.7190000 +1                         0.0000
  H        15.37100000 +1    0.6010000 +1   16.3810000 +1                         0.0000
  H        15.16500000 +1   -0.4720000 +1   17.3020000 +1                         0.0000
  H        12.14300000 +1   -0.7510000 +1   18.3390000 +1                         0.0000
  H        13.26600000 +1   -2.0260000 +1   17.8680000 +1                         0.0000
  H        11.92400000 +1   -2.1920000 +1   17.3820000 +1                         0.0000
  H        10.56800000 +1    0.5070000 +1   16.3860000 +1                         0.0000
  H        10.50900000 +1   -1.0840000 +1   15.6310000 +1                         0.0000
  H        10.70800000 +1    0.0110000 +1   14.7200000 +1                         0.0000
 
   MOZYME 1scf


  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                         0.0000
  C         1.39964031 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.0000
  C         1.36481317 +1  107.6371870 +1    0.0000000 +0     2     1     0       0.0000
  N         1.37198287 +1  108.1439564 +1   -0.2322337 +1     3     2     1       0.0000
  C         1.36533146 +1  107.6156752 +1    0.3653613 +1     1     2     3       0.0000
  C         1.47750161 +1  125.8862209 +1  179.8187391 +1     3     2     1       0.0000
  C         1.39666102 +1  120.0385942 +1  139.9802677 +1     6     3     2       0.0000
  C         1.37892422 +1  119.8961425 +1  179.7342068 +1     7     6     3       0.0000
  C         1.39005252 +1  120.0606100 +1    0.4789353 +1     8     7     6       0.0000
  C         1.39098311 +1  120.1700738 +1   -0.2194604 +1     9     8     7       0.0000
  C         1.37765816 +1  120.0504667 +1   -0.0630217 +1    10     9     8       0.0000
  C         1.47740143 +1  125.9048849 +1  179.8670006 +1     5     1     2       0.0000
  C         1.39577075 +1  120.1264615 +1  -39.9897833 +1    12     5     1       0.0000
  C         1.37797025 +1  119.9549729 +1  179.9791854 +1    13    12     5       0.0000
  C         1.39004281 +1  120.0719797 +1   -0.0123904 +1    14    13    12       0.0000
  C         1.39078036 +1  120.1533609 +1    0.2540675 +1    15    14    13       0.0000
  C         1.37780586 +1  120.0614177 +1   -0.4944066 +1    16    15    14       0.0000
  N         1.39741690 +1  119.9596595 +1 -179.9688228 +1    15    14    13       0.0000
  C         1.37850426 +1  120.0490019 +1  146.0020560 +1    18    15    14       0.0000
  N         1.30266074 +1  119.9840598 +1   -5.1764159 +1    19    18    15       0.0000
  C         1.48006554 +1  120.0062155 +1  174.8145154 +1    19    18    15       0.0000
  C         1.39511469 +1  120.1271038 +1  179.9651688 +1    21    19    18       0.0000
  C         1.37980433 +1  119.8683636 +1  179.9902797 +1    22    21    19       0.0000
  C         1.38324835 +1  120.1128586 +1    0.1111038 +1    23    22    21       0.0000
  C         1.38355520 +1  120.3024552 +1   -0.0628422 +1    24    23    22       0.0000
  C         1.37993804 +1  120.1033800 +1   -0.2857345 +1    25    24    23       0.0000
  N         1.39804184 +1  119.9066002 +1  179.7238910 +1     9     8     7       0.0000
  C         1.37843172 +1  119.9851835 +1   33.3187427 +1    27     9     8       0.0000
  N         1.30198157 +1  120.0138491 +1    5.5816933 +1    28    27     9       0.0000
  C         1.48094092 +1  119.9690875 +1 -174.5168977 +1    28    27     9       0.0000
  C         1.39496559 +1  120.0973141 +1  179.9991883 +1    30    28    27       0.0000
  C         1.38011195 +1  119.8125330 +1 -179.9923811 +1    31    30    28       0.0000
  C         1.38272665 +1  120.1722192 +1    0.0841928 +1    32    31    30       0.0000
  C         1.38366687 +1  120.2820025 +1   -0.0262692 +1    33    32    31       0.0000
  C         1.37971483 +1  120.0930295 +1   -0.2918129 +1    34    33    32       0.0000
  H         1.07942068 +1  126.2231043 +1  179.9846499 +1     1     2     3       0.0000
  H         1.07968977 +1  126.1371649 +1  179.7867484 +1     2     1     3       0.0000
  H         0.97046432 +1  125.7714609 +1  179.9899027 +1     4     3     2       0.0000
  H         1.08023146 +1  120.0791140 +1    0.2408006 +1     7     6     3       0.0000
  H         1.07961336 +1  119.9666526 +1 -179.7390144 +1     8     7     6       0.0000
  H         1.07912048 +1  119.9307293 +1 -179.9838364 +1    10     9     8       0.0000
  H         1.08025645 +1  120.0078664 +1  179.9816532 +1    11    10     9       0.0000
  H         1.08100324 +1  120.0171745 +1    0.0104677 +1    13    12     5       0.0000
  H         1.07994815 +1  119.9681640 +1  179.9988787 +1    14    13    12       0.0000
  H         1.07953323 +1  119.9509759 +1  179.9844963 +1    16    15    14       0.0000
  H         1.08007916 +1  120.0252240 +1 -179.7515268 +1    17    16    15       0.0000
  H         0.97061887 +1  119.9558854 +1  -33.9547702 +1    18    15    14       0.0000
  H         0.96988144 +1  120.0368596 +1  179.9713411 +1    20    19    18       0.0000
  H         1.08010138 +1  120.0611503 +1    0.0845119 +1    22    21    19       0.0000
  H         1.07988564 +1  119.9670843 +1 -179.9775103 +1    23    22    21       0.0000
  H         1.08048276 +1  119.8534977 +1  179.9054213 +1    24    23    22       0.0000
  H         1.07989537 +1  119.9307061 +1 -179.9843900 +1    25    24    23       0.0000
  H         1.08005833 +1  120.0273573 +1  179.9926720 +1    26    25    24       0.0000
  H         0.96977111 +1  119.9644670 +1 -146.6141421 +1    27     9     8       0.0000
  H         0.97071623 +1  120.0196155 +1  179.9850846 +1    29    28    27       0.0000
  H         1.07983193 +1  120.1108222 +1    0.0487557 +1    31    30    28       0.0000
  H         1.08092044 +1  119.8722855 +1 -179.9966328 +1    32    31    30       0.0000
  H         1.08018332 +1  119.8997158 +1  179.8662022 +1    33    32    31       0.0000
  H         1.07907553 +1  119.9537270 +1  179.9933617 +1    34    33    32       0.0000
  H         1.08038234 +1  120.0444486 +1 -179.8998533 +1    35    34    33       0.0000
 
mozyme 1scf mmok


           N        6.5260    1.5940   -0.9250
           C        6.1750    0.1730   -0.8140
           C        4.6540    0.0230   -0.7480
           N        4.1450    0.6840    0.4600
           C        4.4970    2.1050    0.3490
           C        6.0170    2.2550    0.2830
           C        7.9920    1.6720   -0.8640
           C        2.7620    0.6100    0.4020
           C        2.1180   -0.6210    0.4830
           C        0.7280   -0.6470    0.4200
           N        0.0640    0.4990    0.2860
           C        0.7110    1.6530    0.2120
           N        2.0330    1.7160    0.2740
           N        0.0430   -1.8510    0.4970
           C        0.7400   -3.0550    0.4230
           C        1.9280   -3.2600   -0.2100
           C        2.2770   -4.6030   -0.0410
           N        1.3390   -5.1900    0.6570
           N        0.3560   -4.2400    0.9640
           C        3.5210   -5.2640   -0.5770
           S       -0.2120    3.1440    0.0350
           C       -1.8500    2.5080    0.1690
           C       -2.4230    2.3240    1.4210
           C       -3.7060    1.8260    1.5260
           C       -4.4240    1.5100    0.3800
           C       -3.8510    1.6940   -0.8710
           C       -2.5700    2.1960   -0.9770
           N       -5.7270    1.0050    0.4870
           C       -6.1720    0.0960   -0.4030
           O       -5.4140   -0.3650   -1.2300
           C       -7.6120   -0.3470   -0.3700
           C       -8.0570   -1.3810   -1.4070
           C       -7.8990   -1.7870    0.0600
           H        6.5550   -0.3640   -1.6830
           H        6.6200   -0.2410    0.0910
           H        4.3950   -1.0350   -0.7190
           H        4.2060    0.4820   -1.6290
           H        4.1170    2.6420    1.2180
           H        4.0520    2.5190   -0.5560
           H        6.4660    1.7960    1.1640
           H        6.2770    3.3130    0.2540
           H        8.3450    1.1650    0.0340
           H        8.4190    1.1920   -1.7440
           H        8.2990    2.7180   -0.8350
           H        2.6830   -1.5350    0.5910
           H       -0.9210   -1.8540    0.6020
           H        2.5020   -2.5160   -0.7430
           H       -0.4540   -4.4000    1.4720
           H        3.3220   -5.6580   -1.5740
           H        4.3270   -4.5320   -0.6300
           H        3.8130   -6.0790    0.0850
           H       -1.8640    2.5700    2.3120
           H       -4.1520    1.6830    2.4990
           H       -4.4100    1.4470   -1.7620
           H       -2.1240    2.3390   -1.9510
           H       -6.3080    1.3100    1.2010
           H       -8.3330    0.4180   -0.0810
           H       -9.0700   -1.2970   -1.7990
           H       -7.3080   -1.7410   -2.1120
           H       -7.0460   -2.4140    0.3190
           H       -8.8080   -1.9700    0.6320

mozyme 1scf 


  C         0.00000000 +0    0.0000000 +0    0.0000000 +0                         0.0000
  C         1.40110813 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.0000
 Cl         1.73606019 +1  119.8699635 +1    0.0000000 +0     2     1     0       0.0000
  C         1.37692919 +1  120.2847232 +1  179.4529425 +1     2     1     3       0.0000
  C         1.38889344 +1  120.0428389 +1    0.6313496 +1     4     2     1       0.0000
  C         1.40774465 +1  120.1947691 +1   -0.4009439 +1     5     4     2       0.0000
  C         1.39078467 +1  120.2051493 +1  179.9537280 +1     1     2     3       0.0000
  C         1.47791915 +1  119.9043795 +1    0.2449359 +1     1     2     3       0.0000
  N         1.33224848 +1  119.9860644 +1   56.1013758 +1     8     1     2       0.0000
  N         1.33211036 +1  120.0012535 +1 -123.9273175 +1     8     1     2       0.0000
  N         1.37973802 +1  133.6522014 +1  179.7536555 +1     5     4     2       0.0000
  N         1.35689351 +1  107.1915988 +1 -179.9240970 +1     6     5     4       0.0000
  C         1.31004313 +1  109.5719112 +1    0.0110853 +1    12     6     5       0.0000
  C         1.47727587 +1  125.1276926 +1  179.9482708 +1    13    12     6       0.0000
  C         1.39607665 +1  120.1121099 +1  140.2832162 +1    14    13    12       0.0000
  C         1.38037748 +1  120.1454849 +1 -179.9951942 +1    15    14    13       0.0000
  C         1.38188929 +1  120.4290129 +1    0.0000000 +1    16    15    14       0.0000
  C         1.39280221 +1  120.1982533 +1    0.0613368 +1    17    16    15       0.0000
  C         1.39694882 +1  119.8520016 +1   -0.3472294 +1    18    17    16       0.0000
  O         1.35711680 +1  120.2069716 +1 -179.9993352 +1    19    18    17       0.0000
  C         1.48374964 +1  120.0347769 +1  179.9592411 +1    18    17    16       0.0000
  C         1.39305456 +1  120.1244914 +1  -50.0288040 +1    21    18    17       0.0000
  C         1.38088848 +1  119.8813305 +1 -179.9619168 +1    22    21    18       0.0000
  C         1.38336474 +1  120.0553523 +1   -0.0028817 +1    23    22    21       0.0000
  C         1.38244747 +1  120.3216447 +1    0.0307975 +1    24    23    22       0.0000
  C         1.37990543 +1  120.0955447 +1   -0.3311563 +1    25    24    23       0.0000
  H         1.07969903 +1  119.9719875 +1 -179.7300495 +1     4     2     1       0.0000
  H         1.08049803 +1  120.1686725 +1 -179.8091486 +1     7     1     2       0.0000
  H         0.97048957 +1  120.0086162 +1 -174.6840590 +1     9     8     1       0.0000
  H         0.97040301 +1  120.0468888 +1    5.2367473 +1     9     8     1       0.0000
  H         0.97045814 +1  120.0180841 +1   -0.0213997 +1    10     8     1       0.0000
  H         0.97009948 +1  120.0253564 +1  179.7027541 +1    10     8     1       0.0000
  H         0.97004484 +1  126.3480316 +1   -0.1250797 +1    11     5     4       0.0000
  H         1.08020091 +1  119.9260771 +1    0.0262572 +1    15    14    13       0.0000
  H         1.08066045 +1  119.7453213 +1 -179.9906866 +1    16    15    14       0.0000
  H         1.07940261 +1  119.8698411 +1  179.9749434 +1    17    16    15       0.0000
  H         1.07995555 +1  120.0947479 +1    0.0000000 +1    22    21    18       0.0000
  H         1.07955685 +1  119.9284491 +1  179.9776102 +1    23    22    21       0.0000
  H         1.08057300 +1  119.7756702 +1  179.9873924 +1    24    23    22       0.0000
  H         1.07981943 +1  119.9861814 +1  179.9447636 +1    25    24    23       0.0000
  H         1.08028978 +1  120.0474612 +1 -179.9554001 +1    26    25    24       0.0000
 
MOZYME 1scf charge=1
TTA

As  6.32700 +0 46.12700 +0 -10.78600 +0
C   5.56900 +0 44.86900 +0 -12.01900 +0
C   5.70100 +0 43.48100 +0 -11.92500 +0
C   5.06600 +0 42.68500 +0 -12.88600 +0
C   4.30800 +0 43.26300 +0 -13.86600 +0
C   4.13900 +0 44.65500 +0 -13.98000 +0
C   4.77400 +0 45.52800 +0 -13.01700 +0
C   4.90200 +0 46.87200 +0 -9.81600 +0
C   4.97000 +0 47.31300 +0 -8.44800 +0
C   3.85100 +0 47.83100 +0 -7.80400 +0
C   2.61500 +0 47.89100 +0 -8.53400 +0
C   2.54300 +0 47.42400 +0 -9.91000 +0
C   3.66000 +0 46.91100 +0 -10.55400 +0
C   7.43000 +0 47.19200 +0 -11.89400 +0
C   8.41300 +0 48.10800 +0 -11.28800 +0
C   9.34600 +0 48.79000 +0 -12.21200 +0
C   9.30100 +0 48.47000 +0 -13.62400 +0
C   8.42400 +0 47.51200 +0 -14.19100 +0
C   7.52400 +0 46.84300 +0 -13.32300 +0
C   7.48600 +0 45.33300 +0 -9.47200 +0
C   6.95200 +0 45.11400 +0 -8.18300 +0
C   7.86200 +0 44.53400 +0 -7.25000 +0
C   9.12600 +0 44.23600 +0 -7.59500 +0
C   9.70700 +0 44.46100 +0 -8.89800 +0
C   8.78800 +0 45.06100 +0 -9.89400 +0
H   6.29100 +0 43.02500 +0 -11.11200 +0
H   5.16400 +0 41.58600 +0 -12.87000 +0
H   3.81800 +0 42.58600 +0 -14.58600 +0
H   3.52300 +0 45.05200 +0 -14.80400 +0
H   4.65900 +0 46.62400 +0 -13.04200 +0
H   5.91000 +0 47.25200 +0 -7.87400 +0
H   3.93900 +0 48.17800 +0 -6.76100 +0
H   1.71800 +0 48.29700 +0 -8.03600 +0
H   1.60400 +0 47.46000 +0 -10.48700 +0
H   3.56600 +0 46.55400 +0 -11.59300 +0
H   8.44800 +0 48.27400 +0 -10.19800 +0
H  10.07300 +0 49.53500 +0 -11.84900 +0
H   9.98200 +0 48.99200 +0 -14.31600 +0
H   8.44100 +0 47.29400 +0 -15.27200 +0
H   6.89500 +0 46.04900 +0 -13.76000 +0
H   5.91100 +0 45.37400 +0 -7.92600 +0
H   7.57400 +0 44.30400 +0 -6.21000 +0
H   9.71100 +0 43.78800 +0 -6.77400 +0
H  10.75600 +0 44.19800 +0 -9.11200 +0
H   9.06800 +0 45.30100 +0 -10.93300 +0

  Mozyme 1scf


       C        2.0430    2.4540   -1.1030
       C        3.1720    1.7040   -1.4800
       C        0.8920    1.8620   -0.6060
       C        3.1330    0.3190   -1.3490
       C        0.8650    0.4740   -0.4800
       C        1.9770   -0.2920   -0.8480
       N        4.2370    2.4870   -1.9600
       C        3.9770    3.8520   -1.9720
       S        2.3300    4.1920   -1.3600
       C        6.6490    8.4460   -3.3950
       C        5.5210    9.1960   -3.0170
       C        7.8010    9.0380   -3.8930
       C        5.5620   10.5810   -3.1470
       C        7.8280   10.4250   -4.0190
       C        6.7170   11.1920   -3.6480
       N        4.4560    8.4130   -2.5380
       C        4.7160    7.0490   -2.5260
       S        6.3630    6.7080   -3.1400
       N        3.9960    6.0440   -2.1620
       N        4.6970    4.8560   -2.3360
       C        3.2260    9.0500   -2.1090
       C        2.2660    9.1810   -3.2420
       S        9.2570   11.2140   -4.6430
       C        5.4680    1.8510   -2.3850
       C        5.4230    1.5050   -3.8350
       S       -0.5650   -0.3140    0.1410
       O       10.1800   11.5290   -3.3310
       O       -1.7010    0.5640   -0.0960
       O       -0.5570   -1.6730   -0.3770
       O       -0.3460   -0.3860    1.7590
       O        9.9850   10.2480   -5.4530
       O        8.8260   12.4830   -5.2080
       H        0.0340    2.4640   -0.3220
       H        3.9780   -0.3020   -1.6260
       H        1.9540   -1.3740   -0.7470
       H        8.6580    8.4350   -4.1780
       H        4.7160   11.2030   -2.8690
       H        6.7410   12.2750   -3.7460
       H        2.7950    8.4400   -1.3100
       H        3.4840   10.0330   -1.7040
       H        2.6840    9.8050   -4.0390
       H        2.0080    8.1980   -3.6510
       H        1.3410    9.6550   -2.8920
       H        6.2900    2.5440   -2.1820
       H        5.6060    0.9520   -1.7760
       H        4.6130    0.7980   -4.0430
       H        5.2840    2.4040   -4.4460
       H        6.3670    1.0350   -4.1340
       H       10.5020   10.7350   -2.8430
       H       -0.3000    0.4860    2.2160

 0scf residues pdbout
  aa_05_Isoleucine

H        0.816981 1      2.249229 1      1.140087  1  
N        0.938630 1      2.694627 1      2.049605  1  
C        1.409976 1      4.126351 1      1.853648  1  
C        1.593651 1      4.798827 1      3.226834  1  
O        0.896906 1      5.873714 1      3.532036  1  
C        0.361679 1      4.904672 1      1.037015  1  
C        0.177999 1      4.232201 1     -0.336172  1  
C       -0.870297 1      5.010519 1     -1.152810  1  
C        0.839228 1      6.355233 1      0.838468  1  
C        1.973308 1      1.926407 1      2.855632  1  
H       -0.588297 1      4.904840 1      1.571474  1  
H       -0.160004 1      3.205506 1     -0.195638  1  
H       -1.820276 1      5.010688 1     -0.618356  1  
H       -0.532292 1      6.037214 1     -1.293345  1  
H       -1.000298 1      4.534543 1     -2.124739  1  
H        1.127977 1      4.232034 1     -0.870627  1  
H        0.969233 1      6.831206 1      1.810398  1  
H        1.789205 1      6.355064 1      0.304011  1  
H        0.097252 1      6.906123 1      0.260462  1  
H        2.359953 1      4.126184 1      1.319192  1  
O        2.566240 1      4.229402 1      4.216696  1  
H        2.679552 1      4.644235 1      5.063794  1  
C        1.495760 1      0.475845 1      3.054167  1  
C        3.315479 1      1.926188 1      2.100532  1  
C        1.312087 1     -0.196617 1      1.680973  1  
C        2.544058 1     -0.302475 1      3.870800  1  
H        2.103304 1      2.402377 1      3.827565  1  
H        0.545784 1      0.476014 1      3.588625  1  
H        4.057456 1      1.375291 1      2.678532  1  
H        3.185479 1      1.450230 1      1.128594  1  
H        0.570113 1      0.354279 1      1.102970  1  
H        2.262066 1     -0.196779 1      1.146520  1  
H        0.974083 1     -1.223314 1      1.821495  1  
H        3.494037 1     -0.302633 1      3.336348  1  
H        2.674055 1      0.173493 1      4.842734  1  
H        2.206059 1     -1.329173 1      4.011325  1  
H        3.653481 1      2.952886 1      1.960016  1  

setup=aa.txt
  aa_01_glycine

N       -0.014974 1     -0.019226 1      0.001733  1  
C        1.406995 1      0.043097 1      0.295984  1  
C        2.145012 1      1.369105 1      0.109960  1  
O        3.325099 1      1.532296 1      0.323636  1  
H        1.579591 1     -0.261577 1      1.335224  1  
H        1.940214 1     -0.694302 1     -0.315992  1  
H       -0.515755 1      0.660928 1      0.570107  1  
H       -0.180675 1      0.255685 1     -0.964400  1  
O        1.333622 1      2.366873 1     -0.326043  1  
H        1.903360 1      3.155232 1     -0.407559  1  

   setup=aa.txt
  aa_02_alanine

H        0.006996 1     -0.029446 1     -0.167387  1  
N        1.025406 1     -0.007166 1     -0.169810  1  
C        1.496086 1      1.373072 1     -0.134174  1  
C        0.989129 1      2.306101 1     -1.241493  1  
O        1.097435 1      3.512429 1     -1.228531  1  
C        3.033008 1      1.408688 1     -0.129879  1  
H        1.306832 1     -0.438819 1     -1.049213  1  
H        3.404911 1      0.825398 1      0.716675  1  
H        3.433750 1      0.968831 1     -1.051674  1  
H        3.395491 1      2.437168 1     -0.053629  1  
H        1.145036 1      1.826603 1      0.800868  1  
O        0.411879 1      1.639082 1     -2.275320  1  
H        0.154206 1      2.324878 1     -2.920471  1  

   setup=aa.txt
  aa_03_valine

H       -0.022609 1      0.010681 1      0.001769  1  
N        0.993814 1      0.053226 1     -0.051982  1  
C        1.440603 1      1.452146 1     -0.079891  1  
C        0.909316 1      2.206780 1     -1.297823  1  
O        0.220735 1      3.202704 1     -1.278686  1  
C        2.985782 1      1.530646 1      0.011319  1  
C        3.490341 1      2.975447 1     -0.121477  1  
C        3.478207 1      0.891645 1      1.316580  1  
H        1.258079 1     -0.403041 1     -0.924275  1  
H        3.385096 1      0.950008 1     -0.833406  1  
H        4.582105 1      3.007037 1     -0.035268  1  
H        3.221629 1      3.421953 1     -1.085113  1  
H        3.074769 1      3.612427 1      0.669270  1  
H        4.573705 1      0.859676 1      1.338591  1  
H        3.144915 1      1.475951 1      2.184373  1  
H        3.093169 1     -0.124917 1      1.426020  1  
H        1.010446 1      1.961222 1      0.789447  1  
O        1.278460 1      1.604869 1     -2.464050  1  
H        0.883575 1      2.139058 1     -3.178689  1  
 
    setup=aa.txt
  aa_04_leucine

H        0.022799 1     -0.067682 1     -0.126497  1  
N        1.038279 1     -0.064027 1     -0.203591  1  
C        1.528153 1      1.307074 1     -0.303468  1  
C        0.974373 1      2.146594 1     -1.459800  1  
O        1.059332 1      3.352299 1     -1.540755  1  
C        3.071258 1      1.334502 1     -0.390564  1  
C        3.800230 1      0.664516 1      0.789878  1  
C        5.310182 1      0.621584 1      0.510313  1  
C        3.514862 1      1.365616 1      2.125680  1  
H        1.250930 1     -0.564677 1     -1.065588  1  
H        3.387769 1      2.381327 1     -0.480566  1  
H        3.430804 1     -0.365722 1      0.864238  1  
H        5.845632 1      0.110307 1      1.318881  1  
H        5.531459 1      0.092180 1     -0.424476  1  
H        5.726145 1      1.634283 1      0.425441  1  
H        4.074337 1      0.889631 1      2.939554  1  
H        3.813590 1      2.421857 1      2.090386  1  
H        2.453458 1      1.321964 1      2.392431  1  
H        3.369716 1      0.835659 1     -1.325151  1  
H        1.224251 1      1.842997 1      0.602873  1  
O        0.385634 1      1.393904 1     -2.426969  1  
H        0.101253 1      2.024949 1     -3.115211  1  
 
        setup=aa.txt
  aa_05_Isoleucine

H        0.043734 1     -0.033859 1     -0.009130  1  
N        0.092113 1      0.437405 1      0.892801  1  
C        0.545976 1      1.815900 1      0.702542  1  
C        1.957420 1      1.967689 1      0.127551  1  
O        2.349551 1      2.904311 1     -0.534118  1  
C        0.383656 1      2.630279 1      2.022766  1  
C        0.551240 1      4.145648 1      1.787860  1  
C        0.094711 1      5.012948 1      2.967300  1  
C        1.284782 1      2.104554 1      3.151355  1  
H        0.782425 1     -0.079962 1      1.433210  1  
H       -0.659530 1      2.442608 1      2.311891  1  
H       -0.026628 1      4.428159 1      0.897807  1  
H        0.162513 1      6.076574 1      2.712750  1  
H       -0.947796 1      4.801518 1      3.236459  1  
H        0.707770 1      4.852740 1      3.860964  1  
H        1.597026 1      4.371584 1      1.545934  1  
H        1.073371 1      2.624149 1      4.091046  1  
H        1.120603 1      1.037228 1      3.334990  1  
H        2.347525 1      2.250116 1      2.922435  1  
H       -0.112250 1      2.281705 1     -0.038968  1  
O        2.771500 1      0.925480 1      0.450152  1  
H        3.640524 1      1.138261 1      0.059908  1  
 
    setup=aa.txt
  aa_06_serine

H        0.108337 1     -0.053171 1      0.211745  1  
N        1.127127 1     -0.048934 1      0.199848  1  
C        1.619886 1      1.328790 1      0.193767  1  
C        0.942096 1      2.318865 1      1.134939  1  
O        1.333053 1      3.446868 1      1.335633  1  
C        1.538232 1      1.853158 1     -1.260655  1  
O        2.210139 1      0.968756 1     -2.123863  1  
H        1.424816 1     -0.537496 1      1.040874  1  
H        2.013890 1      2.834650 1     -1.330134  1  
H        1.951942 1      0.080336 1     -1.809680  1  
H        0.474530 1      1.969528 1     -1.538824  1  
H        2.681049 1      1.313367 1      0.464604  1  
O       -0.186720 1      1.822143 1      1.704648  1  
H       -0.553153 1      2.545615 1      2.248171  1  
 
    setup=aa.txt
  aa_07_threonine

H       -0.039790 1      0.026567 1     -0.035967  1  
N        0.978643 1      0.022595 1     -0.031335  1  
C        1.440556 1      1.402253 1     -0.032052  1  
C        1.125340 1      2.244535 1      1.215211  1  
O        1.423862 1      3.411475 1      1.346690  1  
C        0.895320 1      2.148626 1     -1.264905  1  
O       -0.530656 1      2.088598 1     -1.129400  1  
C        1.363036 1      1.537918 1     -2.583118  1  
H        1.263484 1     -0.440923 1      0.828078  1  
H        1.234314 1      3.190801 1     -1.189287  1  
H       -0.923139 1      2.545305 1     -1.888684  1  
H        2.451350 1      1.618935 1     -2.686595  1  
H        1.085348 1      0.482372 1     -2.633986  1  
H        0.910755 1      2.069563 1     -3.430249  1  
H        2.536529 1      1.408633 1     -0.108720  1  
O        0.503723 1      1.538068 1      2.190344  1  
H        0.366447 1      2.166670 1      2.924385  1  
 
    setup=aa.txt
  aa_08_Aspartic acid

H       -0.025948 1      0.011867 1      0.017584  1  
N        0.987177 1     -0.082809 1      0.026656  1  
C        1.600928 1      1.247303 1      0.060114  1  
C        1.072729 1      2.105487 1     -1.084142  1  
O        1.728764 1      2.857239 1     -1.769500  1  
C        3.123417 1      1.134196 1     -0.040940  1  
H        3.390943 1      0.530909 1     -0.916423  1  
C        3.732554 1      0.492160 1      1.183216  1  
H        1.239325 1     -0.555849 1      0.892912  1  
H        3.577491 1      2.118503 1     -0.191653  1  
O        5.082983 1      0.476443 1      1.117953  1  
O        3.123133 1      0.033512 1      2.129107  1  
H        1.361292 1      1.813844 1      0.980899  1  
O       -0.268957 1      1.975109 1     -1.224769  1  
H       -0.524745 1      2.565179 1     -1.958609  1  
H        5.390589 1      0.037598 1      1.933695  1  
 
    setup=aa.txt
  aa_09_Asparagine

H       -0.021852 1      0.001212 1     -0.099259  1  
N       -0.462619 1      0.389845 1      0.731903  1  
C       -0.704026 1      1.821121 1      0.529733  1  
C        0.601185 1      2.536298 1      0.200433  1  
O        0.958465 1      3.608379 1      0.636896  1  
C       -1.333102 1      2.432233 1      1.783514  1  
C       -2.765290 1      1.951461 1      1.999937  1  
O       -3.271181 1      1.030232 1      1.366301  1  
N       -3.457584 1      2.629249 1      2.960410  1  
H       -1.375998 1      2.031870 1     -0.324612  1  
H       -4.384867 1      2.307395 1      3.199479  1  
H       -3.035550 1      3.352341 1      3.523034  1  
H       -0.727499 1      2.146227 1      2.653006  1  
H       -1.305934 1      3.525076 1      1.719918  1  
H       -1.379157 1     -0.046928 1      0.824607  1  
O        1.329986 1      1.845566 1     -0.710147  1  
H        2.132137 1      2.376120 1     -0.874516  1  
 
    setup=aa.txt
  aa_10_Lysine

H       -0.039082 1      0.027132 1      0.002885  1  
N        0.966455 1     -0.119302 1      0.088771  1  
C        1.657515 1      1.167905 1     -0.002704  1  
C        1.473699 1      1.819749 1     -1.373867  1  
O        1.433210 1      1.212680 1     -2.423203  1  
C        3.160454 1      0.957223 1      0.284248  1  
C        3.996738 1      2.238645 1      0.392027  1  
C        5.460760 1      1.961781 1      0.760401  1  
C        6.312098 1      3.238110 1      0.862717  1  
N        7.723471 1      3.050280 1      1.212874  1  
H        1.227747 1     -0.676297 1     -0.725829  1  
H        1.243064 1      1.840112 1      0.756447  1  
H        7.790845 1      2.562117 1      2.105768  1  
H        8.165191 1      2.435968 1      0.529018  1  
H        6.276254 1      3.777888 1     -0.093001  1  
H        5.871824 1      3.912142 1      1.609685  1  
H        5.503900 1      1.422832 1      1.719032  1  
H        5.908369 1      1.291300 1      0.010882  1  
H        3.962197 1      2.794913 1     -0.554231  1  
H        3.550719 1      2.902018 1      1.147102  1  
H        3.214477 1      0.390408 1      1.221030  1  
H        3.572682 1      0.307353 1     -0.500926  1  
O        1.369885 1      3.169920 1     -1.308592  1  
H        1.286518 1      3.483024 1     -2.230234  1  
 
    setup=aa.txt
  aa_11_Glutamic_acid

H       -0.002909 1      0.024311 1      0.009389  1  
N        0.989437 1     -0.183930 1     -0.090365  1  
C        1.286577 1     -0.486945 1     -1.484721  1  
C        0.627382 1     -1.784234 1     -1.962679  1  
O        0.165286 1     -2.635840 1     -1.235304  1  
C        2.812188 1     -0.579282 1     -1.713712  1  
C        3.523998 1      0.740127 1     -1.367299  1  
C        5.023878 1      0.647887 1     -1.535634  1  
O        5.850256 1      0.777497 1     -0.660665  1  
O        5.370570 1      0.386705 1     -2.825636  1  
H        3.006990 1     -0.850269 1     -2.755351  1  
H        3.313293 1      1.025137 1     -0.336256  1  
H        3.153591 1      1.534998 1     -2.028025  1  
H        3.211436 1     -1.388729 1     -1.087013  1  
H        0.897770 1      0.327463 1     -2.108866  1  
H        1.140395 1     -1.028627 1      0.462078  1  
O        0.632520 1     -1.894913 1     -3.312988  1  
H        0.223412 1     -2.756541 1     -3.521258  1  
H        6.345049 1      0.337572 1     -2.835069  1  
 
    setup=aa.txt
  aa_12_Glutamine

H        0.050088 1     -0.013531 1      0.194976  1  
N        0.886162 1      0.029581 1     -0.384919  1  
C        1.342344 1      1.415511 1     -0.484325  1  
C        2.746596 1      1.381456 1     -1.069310  1  
O        3.593545 1      0.565864 1     -0.777021  1  
C        1.355383 1      2.183339 1      0.862027  1  
C        1.703620 1      3.672665 1      0.759666  1  
C        1.364389 1      4.415121 1      2.054021  1  
N        2.177018 1      5.476219 1      2.343606  1  
O        0.431159 1      4.093707 1      2.775764  1  
H        1.607872 1     -0.518802 1      0.081201  1  
H        2.048277 1      1.678799 1      1.547738  1  
H        1.112889 1      4.135686 1     -0.044180  1  
H        1.932292 1      6.060972 1      3.130667  1  
H        2.888773 1      5.800870 1      1.707150  1  
H        2.755933 1      3.823689 1      0.492274  1  
H        0.357378 1      2.104312 1      1.307193  1  
H        0.692960 1      1.950822 1     -1.187476  1  
O        2.981920 1      2.402794 1     -1.928023  1  
H        3.911090 1      2.305901 1     -2.213212  1  

 setup=aa.txt        
  aa_13_Argenine

H        0.017074 1     -0.031840 1      0.153835  1  
N        0.974910 1     -0.070641 1     -0.185035  1  
C        1.611656 1      1.238744 1     -0.069630  1  
C        3.102090 1      1.040415 1     -0.295772  1  
O        3.724946 1      0.051341 1      0.024016  1  
C        1.434473 1      1.983243 1      1.283601  1  
C       -0.021775 1      2.351565 1      1.591181  1  
C       -0.201959 1      3.093449 1      2.919838  1  
N        0.170850 1      2.248256 1      4.051278  1  
C        0.319295 1      2.829245 1      5.307049  1  
N        0.491086 1      1.855813 1      6.307941  1  
N        0.267398 1      4.102500 1      5.456126  1  
H        1.231412 1      1.885698 1     -0.870103  1  
H       -0.329685 1      1.366016 1      4.085635  1  
H        0.775065 1      2.241922 1      7.200328  1  
H        1.098325 1      1.090268 1      6.032226  1  
H        0.509019 1      4.367126 1      6.412742  1  
H        0.434185 1      3.981312 1      2.959073  1  
H       -1.238660 1      3.452144 1      3.012245  1  
H       -0.418796 1      2.989177 1      0.789554  1  
H       -0.649110 1      1.446602 1      1.598144  1  
H        1.839396 1      1.357814 1      2.088771  1  
H        2.034787 1      2.902733 1      1.262832  1  
H        1.486843 1     -0.738260 1      0.389486  1  
O        3.687130 1      2.131225 1     -0.843316  1  
H        4.641412 1      1.931681 1     -0.893020  1  
  
setup=aa.txt
  aa_14_Histidine

H       -0.029608 1      0.015709 1      0.021966  1  
N        0.976694 1      0.033395 1     -0.140210  1  
C        1.437550 1      1.420593 1     -0.243572  1  
C        0.883873 1      2.107673 1     -1.492040  1  
O        0.934337 1      1.633628 1     -2.609353  1  
C        2.982444 1      1.440288 1     -0.293289  1  
C        3.566689 1      2.819667 1     -0.262848  1  
C        4.244802 1      3.489081 1     -1.253908  1  
N        4.552239 1      4.725553 1     -0.721175  1  
C        4.051997 1      4.749705 1      0.549684  1  
N        3.452765 1      3.622225 1      0.858408  1  
H        3.308475 1      0.915519 1     -1.199512  1  
H        4.530609 1      3.207319 1     -2.256307  1  
H        5.061825 1      5.464864 1     -1.182554  1  
H        4.158182 1      5.610308 1      1.196919  1  
H        3.327378 1      0.859676 1      0.568991  1  
H        1.110328 1      1.971371 1      0.641890  1  
H        1.122905 1     -0.421059 1     -1.042456  1  
O        0.307725 1      3.304190 1     -1.235594  1  
H        0.003846 1      3.649201 1     -2.097585  1  
 
setup=aa.txt
  aa_15_Phenylalanine

H       -0.010027 1      0.006638 1     -0.062935  1  
N        1.009974 1      0.016149 1     -0.058396  1  
C        1.461310 1      1.399904 1     -0.056456  1  
C        0.965528 1      2.189741 1      1.160440  1  
O        0.266805 1      1.746340 1      2.043858  1  
C        1.100436 1      2.103752 1     -1.392131  1  
C       -0.387208 1      2.211255 1     -1.658564  1  
C       -1.109999 1      3.343812 1     -1.256195  1  
C       -2.482892 1      3.436617 1     -1.487197  1  
C       -3.158450 1      2.395730 1     -2.126702  1  
C       -2.451067 1      1.263768 1     -2.534821  1  
C       -1.077305 1      1.174266 1     -2.303907  1  
H        1.272561 1     -0.420243 1      0.824302  1  
H        1.579591 1      1.521139 1     -2.185596  1  
H       -0.588081 1      4.159416 1     -0.761549  1  
H       -3.024211 1      4.324916 1     -1.171865  1  
H       -4.227052 1      2.468710 1     -2.310346  1  
H       -2.967085 1      0.450805 1     -3.039131  1  
H       -0.528333 1      0.293969 1     -2.629203  1  
H        1.553996 1      3.099610 1     -1.389479  1  
H        2.558093 1      1.400837 1      0.010991  1  
O        1.428451 1      3.467676 1      1.171337  1  
H        1.078119 1      3.873819 1      1.987008  1  
  
setup=aa.txt
  aa_16_Cysteine

H        0.160899 1      0.075374 1      0.310165  1  
N        0.750498 1      0.142742 1     -0.516879  1  
C        1.332790 1      1.476488 1     -0.594022  1  
C        2.122612 1      1.621735 1     -1.891162  1  
O        2.095609 1      2.580847 1     -2.626227  1  
C        2.264615 1      1.899556 1      0.573086  1  
S        1.443594 1      1.916361 1      2.219600  1  
H        1.480103 1     -0.564114 1     -0.446767  1  
H        2.609404 1      2.927426 1      0.418943  1  
H        3.148730 1      1.256017 1      0.616332  1  
H        0.515747 1      2.200214 1     -0.656159  1  
O        2.933091 1      0.553309 1     -2.104513  1  
H        3.407592 1      0.732238 1     -2.938324  1  
H        1.451948 1      0.581025 1      2.422724  1  
 
setup=aa.txt
  aa_17_Tryptophan

O       -0.000097 1     -0.007289 1      0.003848  1  
O        1.954187 1      0.053942 1      1.124304  1  
C        1.008862 1      0.636440 1      0.639058  1  
C        0.845344 1      2.146319 1      0.593772  1  
C        1.391910 1      2.641844 1     -0.789301  1  
C        1.264711 1      4.125513 1     -0.981694  1  
C        2.207454 1      5.148688 1     -0.589241  1  
C        1.645949 1      6.404494 1     -0.954062  1  
N        1.480478 1      2.704418 1      1.778165  1  
H       -0.226045 1      2.376294 1      0.622691  1  
H        2.402111 1      2.285875 1      1.892191  1  
H        2.443897 1      2.337725 1     -0.869994  1  
H        0.847552 1      2.115574 1     -1.583375  1  
N        0.421150 1      6.147774 1     -1.534124  1  
H       -0.203392 1      6.842187 1     -1.913119  1  
C        0.201550 1      4.783927 1     -1.551392  1  
C        2.306345 1      7.616306 1     -0.725176  1  
C        3.556190 1      7.562228 1     -0.120086  1  
C        4.136885 1      6.330442 1      0.246598  1  
C        3.476895 1      5.129969 1      0.018670  1  
H        1.859820 1      8.565524 1     -1.010135  1  
H        4.095846 1      8.485336 1      0.072307  1  
H        5.117280 1      6.323804 1      0.714769  1  
H        3.935790 1      4.187642 1      0.306297  1  
H       -0.706082 1      4.381156 1     -1.981013  1  
H        1.600771 1      3.708807 1      1.668982  1  
H        0.223529 1     -0.957036 1      0.035596  1  
 
setup=aa.txt
  aa_18_Tyrosine

H       -0.034428 1      0.027597 1      0.000266  1  
N        0.886547 1     -0.088018 1      0.420312  1  
C        1.578460 1      1.191859 1      0.409492  1  
C        0.618904 1      2.251383 1      0.924154  1  
O       -0.582205 1      2.235245 1      0.764887  1  
C        2.112228 1      1.672348 1     -0.984062  1  
C        3.104395 1      0.707867 1     -1.590551  1  
C        4.457284 1      0.731786 1     -1.213504  1  
C        5.376240 1     -0.171544 1     -1.735404  1  
C        4.954638 1     -1.135397 1     -2.659258  1  
O        5.898715 1     -1.997431 1     -3.144766  1  
C        3.614046 1     -1.179028 1     -3.049993  1  
C        2.704641 1     -0.263784 1     -2.516042  1  
H        1.405532 1     -0.765760 1     -0.134170  1  
H        2.574464 1      2.659333 1     -0.857825  1  
H        4.798946 1      1.478897 1     -0.500250  1  
H        6.421843 1     -0.144319 1     -1.445271  1  
H        5.478113 1     -2.604525 1     -3.773319  1  
H        3.280344 1     -1.920502 1     -3.774022  1  
H        1.667256 1     -0.300697 1     -2.840744  1  
H        1.250237 1      1.799918 1     -1.650916  1  
H        2.432988 1      1.141780 1      1.094142  1  
O        1.265088 1      3.273982 1      1.532494  1  
H        0.577886 1      3.924002 1      1.773828  1  

 setup=aa.txt
  aa_19_Methionine

6        0.401493 1     -0.552713 1      0.148380  1  
6        1.602496 1      0.376488 1     -0.021340  1  
16       0.575199 1     -2.003502 1     -0.931417  1  
6       -0.955959 1     -2.879486 1     -0.532673  1  
1       -1.825003 1     -2.284290 1     -0.783745  1  
1       -0.991529 1     -3.149175 1      0.515355  1  
1       -0.973160 1     -3.785022 1     -1.124708  1  
1       -0.519844 1     -0.042331 1     -0.106768  1  
1        0.328455 1     -0.884428 1      1.178689  1  
1        1.668404 1      0.709511 1     -1.053036  1  
1        2.509933 1     -0.177255 1      0.199081  1  
6        1.530677 1      1.613900 1      0.901510  1  
6        2.837927 1      2.367135 1      0.759374  1  
8        3.025878 1      3.254503 1     -0.006813  1  
1        1.457244 1      1.276272 1      1.928641  1  
7        0.456053 1      2.548069 1      0.648073  1  
1        0.581461 1      3.005920 1     -0.233306  1  
8        3.789769 1      1.887003 1      1.551291  1  
1       -0.437406 1      2.100222 1      0.656743  1  
1        4.593575 1      2.368259 1      1.378406  1  
 
setup=aa.txt MMOK
  aa_20_Proline

H        0.018795 1      0.050614 1      0.147418  1  
N        0.758443 1     -0.120551 1     -0.529267  1  
C        1.577936 1      1.109638 1     -0.639645  1  
C        1.811314 1      1.449036 1     -2.105453  1  
O        1.491137 1      2.485288 1     -2.644288  1  
C        2.913815 1      0.851987 1      0.138657  1  
C        2.656530 1     -0.465534 1      0.896144  1  
C        1.646073 1     -1.178967 1     -0.016529  1  
H        3.159636 1      1.686931 1      0.801069  1  
H        2.200657 1     -0.264367 1      1.874252  1  
H        3.573882 1     -1.039186 1      1.066417  1  
H        3.745386 1      0.729211 1     -0.561976  1  
H        1.030765 1      1.962491 1     -0.231085  1  
H        1.057313 1     -1.952607 1      0.486258  1  
H        2.161967 1     -1.647675 1     -0.863256  1  
O        2.437694 1      0.446167 1     -2.772301  1  
H        2.510824 1      0.745272 1     -3.697950  1  

 PM6-D3H4 1SCF gradients
  Water, tetramer
 h=0 hr=ref
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.65924193 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.65966831 +1   89.9230769 +1    0.0000000 +0     1     2     0
  O     2.66010476 +1   90.0477962 +1   -2.3415347 +1     3     1     2
  H     1.01703118 +1   15.2218417 +1  124.0531066 +1     1     2     3
  H     0.96632493 +1  104.2319698 +1 -124.0337489 +1     1     2     3
  H     1.01700474 +1   98.2538844 +1   15.0257848 +1     2     1     3
  H     0.96639169 +1  122.8488416 +1 -104.5063096 +1     2     1     3
  H     1.01721681 +1   15.0429807 +1  127.5975498 +1     4     3     1
  H     0.96629752 +1  104.5843449 +1 -121.6552629 +1     4     3     1
  H     1.01706626 +1   15.2060404 +1 -125.2643071 +1     3     1     2
  H     0.96649055 +1  103.7928902 +1  121.2687357 +1     3     1     2
 
1scf       PM6-DH2 gradients MMOK
      
      
C         0.000000  0        0.000000  0        0.000000  0      0     0     0       0.000000
O         1.229066  1        0.000000  0        0.000000  0      1     0     0       0.000000
N         1.342414  1      125.487433  1        0.000000  0      1     2     0       0.000000
H         1.022613  1      120.729866  1        0.000000  1      3     1     2       0.000000
H         1.100428  1      120.912701  1     -180.000000  1      1     2     3       0.000000
H         1.003261  1      119.219369  1     -180.000000  1      3     1     4       0.000000
H         3.516967  1      131.151314  1        0.000000  1      2     1     3       0.000000
H         1.754933  1       12.290338  1        0.000000  1      7     2     1       0.000000
H         2.276589  1      106.705108  1        0.000000  1      7     2     8       0.000000
O         1.840562  1      174.341634  1        0.000000  1      4     3     1       0.000000
C         1.100428  1       63.056279  1        0.000000  1      9     7     2       0.000000
N         1.003261  1       42.580622  1        0.000000  1      7     2     9       0.000000
        
1scf       PM6-DH+ gradients MMOK
      
      
C         0.000000  0        0.000000  0        0.000000  0      0     0     0       0.000000
O         1.229066  1        0.000000  0        0.000000  0      1     0     0       0.000000
N         1.342414  1      125.487433  1        0.000000  0      1     2     0       0.000000
H         1.022613  1      120.729866  1        0.000000  1      3     1     2       0.000000
H         1.100428  1      120.912701  1     -180.000000  1      1     2     3       0.000000
H         1.003261  1      119.219369  1     -180.000000  1      3     1     4       0.000000
H         3.516967  1      131.151314  1        0.000000  1      2     1     3       0.000000
H         1.754933  1       12.290338  1        0.000000  1      7     2     1       0.000000
H         2.276589  1      106.705108  1        0.000000  1      7     2     8       0.000000
O         1.840562  1      174.341634  1        0.000000  1      4     3     1       0.000000
C         1.100428  1       63.056279  1        0.000000  1      9     7     2       0.000000
N         1.003261  1       42.580622  1        0.000000  1      7     2     9       0.000000

   charge=2 pm6 1scf gradients precise
  OsCl6
   Test of rotational invariance - all atoms neatly lined up
 xx     0.00000000 +1    0.0000000 +1    0.0000000 +1                         0.0000
 xx     7.50000000 +1    0.0000000 +1    0.0000000 +1     1     0     0       0.0000
 xx     7.50000000 +1   90.0000000 +1    0.0000000 +1     1     2     0       0.0000
 xx     7.50000000 +1   90.0000000 +1  -90.0000000 +1     1     2     3       0.0000
 Os     1.35260750 +1  180.0000000 +1    0.0000000 +1     1     2     3       0.0000
 Cl     1.85260750 +1   90.0000000 +1    0.0000000 +1     5     1     2       0.0000
 Cl     1.85260750 +1   90         +1  -90.0000000 +1     5     6     1       0.0000
 Cl     1.85260750 +1   90.0000000 +1  180.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1   90.0000000 +1  270.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1  180.0000000 +1    0.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1    0.0000000 +1    0.0000000 +1     5     1     7       0.0000

   charge=2 pm6 1scf gradients precise
  OsCl6
  Test of rotational invariance - previous system rotated at random
 xx     0.00000000 +1    0.0000000 +1    0.0000000 +1                         0.0000
 xx     7.50000000 +1    0.0000000 +1    0.0000000 +1     1     0     0       0.0000
 xx     7.50000000 +1   90.0000000 +1    0.0000000 +1     1     2     0       0.0000
 xx     7.50000000 +1   90.0000000 +1  -90.0000000 +1     1     2     3       0.0000
 Os     1.35260750 +1  150.0000000 +1   45.0000000 +1     1     2     3       0.0000
 Cl     1.85260750 +1   90.0000000 +1   20.0000000 +1     5     1     2       0.0000
 Cl     1.85260750 +1   90         +1  -90.0000000 +1     5     6     1       0.0000
 Cl     1.85260750 +1   90.0000000 +1  180.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1   90.0000000 +1  270.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1  180.0000000 +1    0.0000000 +1     5     6     7       0.0000
 Cl     1.85260750 +1    0.0000000 +1    0.0000000 +1     5     1     7       0.0000

 charge=2 pm6 1scf gradients int precise
  OsCl6
Test of sequence invariance - previous system, with atoms re-arranged
 Cl    -0.30095166 +1   1.09624345 +1  -1.99233029 +1                        -0.1006
 Cl    -1.48820700 +1  -1.14078720 +1  -1.32119117 +1                        -0.1006
 Cl    -0.85457792 +1   2.09722513 +1   0.36475323 +1                        -0.1006
 Os    -1.17139246 +1   0.47821897 +1  -0.47821897 +1                         0.0000
 Cl    -2.77579761 +1   1.13321463 +1  -1.13321463 +1                        -0.1006
 Cl    -2.04183325 +1  -0.13980551 +1   1.03589236 +1                        -0.1006
 Cl     0.43301270 +1  -0.17677670 +1   0.17677670 +1                        -0.1006

 PM6 1scf gradients
02_water_dimer
 H=-5.02+"02_WATER_DIMER SEPARATED.MOP" HR=CCSDT  HWT=5
  O    -0.00001000 +1   0.00000000 +1   0.00000000 +1                        -0.6407
  H    -0.38326200 +1   0.87702300 +1   0.00000000 +1                         0.3050
  H     0.95132000 +1   0.15523200 +1   0.00000000 +1                         0.3256
  O     2.90162200 +1   0.22598900 +1   0.00000000 +1                        -0.6242
  H     3.23139500 +1  -0.25922100 +1  -0.75856100 +1                         0.3171
  H     3.23139500 +1  -0.25922100 +1   0.75856100 +1                         0.3171

PM6-DH2 1scf gradients
02_water_dimer
 H=-5.02+"02_WATER_DIMER SEPARATED.MOP" HR=CCSDT  HWT=5
  O    -0.00001000 +1   0.00000000 +1   0.00000000 +1                        -0.6407
  H    -0.38326200 +1   0.87702300 +1   0.00000000 +1                         0.3050
  H     0.95132000 +1   0.15523200 +1   0.00000000 +1                         0.3256
  O     2.90162200 +1   0.22598900 +1   0.00000000 +1                        -0.6242
  H     3.23139500 +1  -0.25922100 +1  -0.75856100 +1                         0.3171
  H     3.23139500 +1  -0.25922100 +1   0.75856100 +1                         0.3171

PM6 1scf gradients
 Trimethylamine - bromobenzene

  C    -0.22391300 +1   0.00210900 +1 100.12740400 +1                        -0.1547
  C    -0.22955400 +1   0.00126500 +1 101.52057200 +1                        -0.0017
  C     0.96606600 +1  -0.00210000 +1 102.23572900 +1                        -0.1548
  C     2.17641700 +1  -0.00463600 +1 101.54588800 +1                        -0.1322
  C     2.19409500 +1  -0.00381800 +1 100.15262300 +1                        -0.1500
  C     0.99217900 +1  -0.00044900 +1  99.44772600 +1                        -0.1322
 Br    -1.86923700 +1   0.00466900 +1 102.44618600 +1                        -0.0537
  H     0.94653400 +1  -0.00273400 +1 103.31625200 +1                         0.1617
  H     3.10476000 +1  -0.00724800 +1 102.10080400 +1                         0.1465
  H     3.13546300 +1  -0.00578900 +1  99.62129400 +1                         0.1473
  H     0.99688000 +1   0.00020500 +1  98.36618300 +1                         0.1465
  H    -1.15902900 +1   0.00471500 +1  99.58569700 +1                         0.1617
  N    -4.46967900 +1   0.00322700 +1 103.93233800 +1                        -0.2237
  C    -5.29549900 +1  -1.07549800 +1 103.42418300 +1                        -0.3521
  C    -4.17688000 +1  -0.20343100 +1 105.33780000 +1                        -0.3522
  C    -5.12846300 +1   1.28041200 +1 103.73565500 +1                        -0.3520
  H    -5.08799500 +1  -0.22071400 +1 105.95668800 +1                         0.1228
  H    -3.65538800 +1  -1.15035500 +1 105.46794200 +1                         0.1546
  H    -3.53173700 +1   0.59591000 +1 105.69893600 +1                         0.1544
  H    -6.08988100 +1   1.34169700 +1 104.26988600 +1                         0.1228
  H    -4.48540200 +1   2.08320700 +1 104.09268600 +1                         0.1547
  H    -5.31494200 +1   1.43691300 +1 102.67440700 +1                         0.1543
  H    -6.26573100 +1  -1.13895600 +1 103.94196400 +1                         0.1228
  H    -5.48250700 +1  -0.92468600 +1 102.36219200 +1                         0.1543
  H    -4.77657500 +1  -2.02444300 +1 103.54951700 +1                         0.1548
  O    -0.00001000 +1   0.00000000 +1   0.00000000 +1                        -0.6385
  H    -0.38326200 +1   0.87702300 +1   0.00000000 +1                         0.3056
  H     0.95132000 +1   0.15523200 +1   0.00000000 +1                         0.3214
  O     2.90162200 +1   0.22598900 +1   0.00000000 +1                        -0.6174
  H     3.23139500 +1  -0.25922100 +1  -0.75856100 +1                         0.3145
  H     3.23139500 +1  -0.25922100 +1   0.75856100 +1                         0.3145

PM6-DH2X 1scf gradients
 Trimethylamine - bromobenzene

  C    -0.22391300 +1   0.00210900 +1 100.12740400 +1                        -0.1547
  C    -0.22955400 +1   0.00126500 +1 101.52057200 +1                        -0.0017
  C     0.96606600 +1  -0.00210000 +1 102.23572900 +1                        -0.1548
  C     2.17641700 +1  -0.00463600 +1 101.54588800 +1                        -0.1322
  C     2.19409500 +1  -0.00381800 +1 100.15262300 +1                        -0.1500
  C     0.99217900 +1  -0.00044900 +1  99.44772600 +1                        -0.1322
 Br    -1.86923700 +1   0.00466900 +1 102.44618600 +1                        -0.0537
  H     0.94653400 +1  -0.00273400 +1 103.31625200 +1                         0.1617
  H     3.10476000 +1  -0.00724800 +1 102.10080400 +1                         0.1465
  H     3.13546300 +1  -0.00578900 +1  99.62129400 +1                         0.1473
  H     0.99688000 +1   0.00020500 +1  98.36618300 +1                         0.1465
  H    -1.15902900 +1   0.00471500 +1  99.58569700 +1                         0.1617
  N    -4.46967900 +1   0.00322700 +1 103.93233800 +1                        -0.2237
  C    -5.29549900 +1  -1.07549800 +1 103.42418300 +1                        -0.3521
  C    -4.17688000 +1  -0.20343100 +1 105.33780000 +1                        -0.3522
  C    -5.12846300 +1   1.28041200 +1 103.73565500 +1                        -0.3520
  H    -5.08799500 +1  -0.22071400 +1 105.95668800 +1                         0.1228
  H    -3.65538800 +1  -1.15035500 +1 105.46794200 +1                         0.1546
  H    -3.53173700 +1   0.59591000 +1 105.69893600 +1                         0.1544
  H    -6.08988100 +1   1.34169700 +1 104.26988600 +1                         0.1228
  H    -4.48540200 +1   2.08320700 +1 104.09268600 +1                         0.1547
  H    -5.31494200 +1   1.43691300 +1 102.67440700 +1                         0.1543
  H    -6.26573100 +1  -1.13895600 +1 103.94196400 +1                         0.1228
  H    -5.48250700 +1  -0.92468600 +1 102.36219200 +1                         0.1543
  H    -4.77657500 +1  -2.02444300 +1 103.54951700 +1                         0.1548
  O    -0.00001000 +1   0.00000000 +1   0.00000000 +1                        -0.6385
  H    -0.38326200 +1   0.87702300 +1   0.00000000 +1                         0.3056
  H     0.95132000 +1   0.15523200 +1   0.00000000 +1                         0.3214
  O     2.90162200 +1   0.22598900 +1   0.00000000 +1                        -0.6174
  H     3.23139500 +1  -0.25922100 +1  -0.75856100 +1                         0.3145
  H     3.23139500 +1  -0.25922100 +1   0.75856100 +1                         0.3145

gradients PM6-d3 1scf  NOMM
  Grimme's PM6-D3H+ method

  N     1.30652261 +1   0.04646259 +1  -0.70668346 +1                        -0.5929
  N     3.31013471 +1  -0.00568417 +1  -2.10570235 +1                        -0.4510
  N     4.47186321 +1   0.01390471 +1   1.35503832 +1                        -0.2310
  N     5.41361550 +1  -0.02923543 +1  -0.74407904 +1                        -0.2852
  N     1.35359919 +1   0.07594682 +1   1.65468838 +1                        -0.4499
  N    -3.67634044 +1  -0.05369442 +1  -1.73396589 +1                        -0.4556
  N    -1.57699767 +1   0.02266569 +1  -0.57018786 +1                        -0.5886
  C     5.62348471 +1  -0.01764123 +1   0.67320401 +1                         0.0274
  C     4.03301270 +1  -0.00487784 +1  -0.93277545 +1                         0.2613
  C     2.02909190 +1   0.04807963 +1   0.47467725 +1                         0.4709
  C     1.97016591 +1   0.02072167 +1  -1.91174505 +1                         0.2731
  C    -4.35851680 +1  -0.05087172 +1  -0.50968030 +1                         0.0856
  C    -3.68953676 +1  -0.01180358 +1   0.67349620 +1                        -0.2440
  C    -2.21821007 +1   0.03145078 +1   0.70069327 +1                         0.6475
  C     3.45795465 +1   0.02144792 +1   0.38657874 +1                        -0.2879
  C    -2.24724792 +1  -0.01950649 +1  -1.80726306 +1                         0.6864
  C    -4.38872331 +1  -0.02489045 +1   1.98743693 +1                        -0.4201
  H     6.10806528 +1  -0.05096690 +1  -1.47016235 +1                         0.2909
  H     0.32499523 +1   0.08793417 +1   1.68573701 +1                         0.3198
  H     1.86138045 +1   0.07487665 +1   2.52760300 +1                         0.2872
  H     1.32078731 +1   0.01917099 +1  -2.80890117 +1                         0.1974
  H     6.61760584 +1  -0.03122995 +1   1.09784311 +1                         0.1896
  H    -4.19290302 +1  -0.08116492 +1  -2.61467543 +1                         0.2986
  H    -0.50633673 +1   0.04649803 +1  -0.60955147 +1                         0.3731
  H    -5.45343254 +1  -0.08250235 +1  -0.56497214 +1                         0.1663
  H    -4.69205931 +1  -1.04557644 +1   2.26521134 +1                         0.1630
  H    -3.72848058 +1   0.33750682 +1   2.79576017 +1                         0.1812
  H    -5.28406574 +1   0.60964010 +1   1.99288641 +1                         0.1557
  O    -1.50704736 +1   0.07560701 +1   1.69449485 +1                        -0.5576
  O    -1.68737897 +1  -0.02726767 +1  -2.88500395 +1                        -0.5110

*
*  Test of Arieh Warshel's QM/MM method
*
PM6 1SCF CHARGE=-1 GRAD QMMM
snapshot of MD step 0
 
CL    -1.5910103360  1   -3.4973236200  1   -4.1773291520  1
C      0.6232735310  1   -3.9277699780  1   -4.2436508880  1
H      0.6276310850  1   -3.8315286820  1   -5.3340744350  1
H      0.7377885280  1   -3.0107681580  1   -3.6348685170  1
H      0.4445872820  1   -4.8638212180  1   -3.6776352610  1
CL     2.8376550320  1   -4.2543711890  1   -4.1970780720  1

*
* Tests of keyword "METAL"
*
MOZYME   METAL Lewis
  Test of keyword METAL: METAL - Make Au fully ionic

  N(ATOM      1  N   GLY A   1) -25.75799354 +1   6.90300325 +1  -6.72399890 +1
  C(ATOM      2  CA  GLY A   1) -25.53099882 +1   6.07500205 +1  -7.93800250 +1
  C(ATOM      3  C   GLY A   1) -24.12100310 +1   5.54399112 +1  -7.94501019 +1
  O(ATOM      4  O   GLY A   1) -23.34699311 +1   5.68500299 +1  -7.00499415 +1
  H(ATOM      5 1H   GLY A   1) -26.01901709 +1   7.88458318 +1  -6.81763411 +1
  H(ATOM      6 2H   GLY A   1) -26.48347253 +1   6.64126776 +1  -6.05648503 +1
  H(ATOM      7 3H   GLY A   1) -24.92182806 +1   7.02207635 +1  -6.01926570 +1
  H(ATOM      8 1HA  GLY A   1) -25.69287976 +1   6.68778227 +1  -8.82479163 +1
  H(ATOM      9 2HA  GLY A   1) -26.23321524 +1   5.24134118 +1  -7.93929041 +1
 Au(ATOM     10 Au   ILE A   2) -23.71399842 +1   4.81601771 +1  -9.03299275 +1

 MOZYME   METAL(Au,"O   GLY A   1",Ag) Lewis
  Test of keyword METAL: METAL(Au,"O   GLY A   1") - Make all gold and all silver atoms and the atom that has label "O   GLY A   1" fully ionic

 Ag(ATOM      1  Ag  GLY A   1) -25.75799354 +1   6.90300325 +1  -6.72399890 +1
  C(ATOM      2  CA  GLY A   1) -25.53099882 +1   6.07500205 +1  -7.93800250 +1
  C(ATOM      3  C   GLY A   1) -24.12100310 +1   5.54399112 +1  -7.94501019 +1
  O(ATOM      4  O   GLY A   1) -23.34699311 +1   5.68500299 +1  -7.00499415 +1
  H(ATOM      8 1HA  GLY A   1) -25.69287976 +1   6.68778227 +1  -8.82479163 +1
  H(ATOM      9 2HA  GLY A   1) -26.23321524 +1   5.24134118 +1  -7.93929041 +1
 Au(ATOM     10 Au   ILE A   2) -23.71399842 +1   4.81601771 +1  -9.03299275 +1