Summary of SITH analysis
Redundant Internal Coordinate Definitions
**Defined by indices of involved atoms**
1           (1, 2)
2           (1, 3)
3           (1, 4)
4           (1, 5)
5           (5, 6)
6           (2, 1, 3)
7           (2, 1, 4)
8           (2, 1, 5)
9           (3, 1, 4)
10          (3, 1, 5)
11          (4, 1, 5)
12          (1, 5, 6)
13          (2, 1, 5, 6)
14          (3, 1, 5, 6)
15          (4, 1, 5, 6)
Changes in internal coordinates (Delta q)
**Distances given in Angstroms, angles given in degrees**
DOF            moh-xF-1.5      moh-xF-1.6      moh-xF-1.7      moh-xF-1.8      moh-xF-1.9   
1              -1.029133e-03   -3.016117e-03   -4.395360e-03   -5.332645e-03   -5.956786e-03
2              -2.247894e-03   -5.681871e-03   -8.029815e-03   -9.713369e-03   -1.090576e-02
3              -2.249029e-03   -5.683007e-03   -8.030950e-03   -9.714505e-03   -1.090690e-02
4               5.141012e-02    1.514100e-01    2.514101e-01    3.514102e-01    4.514101e-01
5               1.321207e-03    3.756709e-03    5.649762e-03    7.107102e-03    8.201905e-03
 6              9.304630e-01    2.600253e+00    4.084125e+00    5.386642e+00    6.519279e+00
 7              9.293155e-01    2.599078e+00    4.082950e+00    5.385468e+00    6.518159e+00
 8             -9.158191e-01   -2.746829e+00   -4.450087e+00   -6.077530e+00   -7.644621e+00
 9              1.050729e+00    2.923731e+00    4.517241e+00    5.862242e+00    7.001354e+00
 10            -1.016114e+00   -2.898924e+00   -4.708705e+00   -6.425951e+00   -8.066126e+00
 11            -1.016141e+00   -2.898951e+00   -4.708732e+00   -6.426033e+00   -8.066126e+00
 12            -1.548404e+00   -4.328154e+00   -6.705333e+00   -8.709994e+00   -1.042907e+01
 13             3.634890e-02    3.637622e-02   -3.527110e-02    3.664943e-02    3.725048e-02
 14             1.129713e-02    7.824665e-02    1.849342e-01    3.003234e-01    4.170104e-01
 15            -8.261797e-02   -1.496085e-01   -2.540284e-01   -3.721907e-01   -4.901071e-01

***********************
**  Energy Analysis  **
***********************
Overall Structural Energies
Deformation        ΔE         Expected ΔE      %Error        Error      
moh-xF-1.5      1.291308E-03    1.169279E-03       10.44    1.220292E-04
moh-xF-1.6      1.121111E-02    8.676520E-03       29.21    2.534588E-03
moh-xF-1.7      3.097769E-02    2.059465E-02       50.42    1.038304E-02
moh-xF-1.8      6.069780E-02    3.489267E-02       73.96    2.580513E-02
moh-xF-1.9      1.004911E-01    5.013629E-02      100.44    5.035480E-02
Energy per DOF (RIC)
DOF            moh-xF-1.5      moh-xF-1.6      moh-xF-1.7      moh-xF-1.8      moh-xF-1.9   
1              -2.583868E-07   -2.172107E-06   -6.992634E-06   -1.458793E-05   -2.421124E-05
2              -4.653092E-07   -6.633571E-06   -2.191674E-05   -4.485244E-05   -7.375111E-05
3              -5.016757E-07   -6.730888E-06   -2.192387E-05   -4.504023E-05   -7.397712E-05
4               1.300671E-03    1.136402E-02    3.160623E-02    6.226990E-02    1.035359E-01
5              -1.039982E-07   -1.054818E-06   -4.623253E-06   -1.146654E-05   -2.159264E-05
6              -1.026157E-06   -1.329359E-05   -5.179536E-05   -1.313975E-04   -2.550338E-04
7              -5.712821E-07   -1.202482E-05   -5.183288E-05   -1.287594E-04   -2.517945E-04
8              -2.890340E-06   -2.630683E-05   -9.767751E-05   -2.351224E-04   -4.517950E-04
9              -3.171320E-07   -1.117695E-05   -5.326289E-05   -1.408263E-04   -2.785507E-04
10              7.271562E-07   -5.369517E-06   -3.628663E-05   -1.074969E-04   -2.349288E-04
11              3.518499E-07   -6.455537E-06   -3.612759E-05   -1.099885E-04   -2.381732E-04
12             -4.380873E-06   -6.194323E-05   -2.470017E-04   -6.047734E-04   -1.145033E-03
13              9.319130E-09    9.215347E-09    1.227020E-09    9.100141E-09    9.296218E-09
14              5.084806E-09    6.709216E-08    3.749899E-07    9.324827E-07    1.785157E-06
15              5.936424E-08    1.693836E-07    5.244146E-07    1.263838E-06    2.246753E-06
XYZ FILES APPENDED
6
x0
C       0.684849556930812     -0.022898192128680     -0.000002889056883
H       1.080356201931547      0.994834534113982      0.000657257992583
H       1.038836804529317     -0.547977919044423      0.898198700220791
H       1.038951106806798     -0.546879490033140     -0.898802057492732
O      -0.756535844244009      0.121395740823766     -0.000003573790640
H      -1.214954706192237     -0.733753902770382     -0.000007976482991
6
moh-xF-1.5
C       0.712321379059009     -0.021950270217929      0.000010847437425
H       1.086938991802481      1.002559944585054     -0.000087007368291
H       1.049328144903425     -0.546179415042424      0.902483072378907
H       1.049350994775377     -0.546360525942740     -0.902347634763635
O      -0.780820903000698      0.121319258841524     -0.000020514342089
H      -1.212979181829760     -0.748872453342014      0.000050595707808
6
moh-xF-1.6
C       0.765746242386910     -0.019910519458652      0.000011615167034
H       1.098834572697858      1.016757578640686     -0.000087550701521
H       1.071411842339484     -0.543717423362048      0.909692958411448
H       1.071435930486109     -0.543899137524383     -0.909556991618966
O      -0.828069495682590      0.120629164132999     -0.000021238277098
H      -1.211603844967733     -0.774711213431323      0.000051799997768
6
moh-xF-1.7
C       0.819165522895238     -0.017742552818415      0.000014076059666
H       1.113540126915506      1.029143479264055     -0.000082856416525
H       1.094602377412704     -0.542311939274335      0.916069898347474
H       1.094633281361801     -0.542489986238601     -0.915930470736034
O      -0.875274029069931      0.119642474064790     -0.000025683577020
H      -1.215576685210218     -0.795026035497403      0.000064443618223
6
moh-xF-1.8
C       0.872603356356569     -0.015651222203906      0.000012533901488
H       1.130250707125119      1.039908732345895     -0.000089472566785
H       1.119163359750525     -0.541511357656017      0.921536050219309
H       1.119186193747161     -0.541695135609473     -0.921399929965436
O      -0.922390417409309      0.118503030115447     -0.000021635275790
H      -1.225097054195978     -0.810819144134657      0.000051233245377
6
moh-xF-1.9
C       0.926052032658945     -0.013700278969543      0.000011770770217
H       1.148679409318447      1.049159215662496     -0.000092613372704
H       1.144780616843036     -0.541120607911964      0.926249061209754
H       1.144801233587160     -0.541307444509698     -0.926114237440046
O      -0.969424031849410      0.117336146211027     -0.000019818120620
H      -1.239181222074122     -0.823218660487654      0.000045711215725
