(Enter /mnt/data/applications/G16/g16/l202.exe)
Symmetry turned off by external request.
Stoichiometry    C27H24CuF12N2O4(2)
Framework group  C1[X(C27H24CuF12N2O4)]
Deg. of freedom   204
Full point group                 C1      NOp   1
                         Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1         29           0        0.279500    6.926900    7.415200
     2          7           0        1.035900    5.764100    6.021100
     3          6           0        1.559700    6.183000    4.741800
     4          1           0        2.280400    6.872000    4.860600
     5          8           0        1.725500    3.820400    5.087000
     6          9           0       -1.028300    9.617900   10.184100
     7          9           0       -2.779300    9.416900    9.666300
     8          8           0       -0.809800    3.133400    9.006300
     9          7           0       -0.254100    5.361900    8.569700
    10          6           0        2.121200    4.926300    4.355900
    11          1           0        1.884400    4.761900    3.402500
    12          1           0        3.104400    4.989500    4.404500
    13          6           0        1.101300    4.289500    6.183600
    14          8           0       -1.281000    7.808300    8.092500
    15          9           0       -2.055400   11.042200    9.107900
    16          8           0        1.191800    8.445000    6.894300
    17          9           0       -2.414200   10.539500    6.782700
    18          6           0        0.379600    3.418200    7.087300
    19          9           0       -0.455600   11.109200    7.148200
    20          6           0       -0.245800    4.289500    8.082300
    21          6           0       -1.389500    3.786900    9.737400
    22          1           0       -1.240500    3.421500   10.649100
    23          1           0       -2.350100    3.683100    9.539300
    24          9           0       -0.775800    9.383400    5.960200
    25          9           0        2.371000   10.891400    6.386700
    26          6           0       -1.083100    5.345200    9.808500
    27          1           0       -1.883100    5.947700    9.783400
    28          9           0        4.120300    9.333100    5.604800
    29          9           0        4.210400   10.640100    7.199000
    30          9           0        4.001800    9.132000    9.260200
    31          9           0        1.937100    7.875300    9.402300
    32          9           0        1.940600   10.020100    9.107900
    33          6           0        0.599600    6.635400    3.787300
    34          6           0        0.376700    7.975900    3.533500
    35          1           0        0.883300    8.636600    3.996900
    36          6           0       -0.595200    8.361200    2.619600
    37          1           0       -0.740700    9.284800    2.441900
    38          6           0       -1.328200    7.406200    1.939400
    39          1           0       -1.993100    7.662400    1.312900
    40          6           0       -1.115600    6.048900    2.193200
    41          1           0       -1.621500    5.391700    1.738900
    42          6           0       -0.146600    5.663500    3.117200
    43          1           0        0.002400    4.743500    3.293900
    44          6           0       -0.186600    2.429600    6.254700
    45          1           0       -0.020400    1.544300    6.646200
    46          1           0        0.223300    2.473000    5.366000
    47          1           0       -1.150700    2.576900    6.179900
    48          6           0        1.558500    3.267400    7.463000
    49          1           0        1.752200    2.305300    7.549500
    50          1           0        1.681600    3.696500    8.337200
    51          1           0        2.172300    3.663200    6.814400
    52          6           0        0.119200    5.780800   10.915200
    53          6           0        1.289700    5.077100   11.108100
    54          1           0        1.434800    4.255900   10.640900
    55          6           0        2.263200    5.546200   11.981300
    56          1           0        3.067400    5.061000   12.111200
    57          6           0        2.055900    6.752700   12.661600
    58          1           0        2.720900    7.071600   13.257000
    59          6           0        0.885400    7.456400   12.468700
    60          1           0        0.741700    8.277100   12.932500
    61          6           0       -0.088100    6.987300   11.595500
    62          1           0       -0.890900    7.472000   11.462200
    63          6           0       -1.147000    9.165500    8.265100
    64          1           0       -0.171200    9.231500    8.493700
    65          6           0       -1.203100    9.969800    7.117700
    66          6           0       -1.664400    9.819000    9.239800
    67          6           0        2.357700    8.813700    7.209100
    68          1           0        2.865500    7.973900    7.012500
    69          6           0        3.287600    9.869300    6.539000
    70          6           0        2.748500    9.031500    8.823500
---------------------------------------------------------------------
Rotational constants (GHZ):           0.0782112           0.0735181           0.0578830
Leave Link  202 at Thu Apr 16 11:56:52 2020, MaxMem= 16106127360 cpu:               1.1 elap:               0.1
## Split Here ##
(Enter /mnt/data/applications/G16/g16/l202.exe)
Symmetry turned off by external request.
Stoichiometry    C27H24CuF12N2O4(2)
Framework group  C1[X(C27H24CuF12N2O4)]
Deg. of freedom   204
Full point group                 C1      NOp   1
                         Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1         29           0        0.296471    6.919913    7.409513
     2          7           0        1.055803    5.746959    6.024941
     3          6           0        1.580514    6.174627    4.742234
     4          1           0        2.307171    6.875915    4.866360
     5          8           0        1.756329    3.813272    5.078232
     6          9           0       -1.042111    9.633891   10.239131
     7          9           0       -2.835038    9.320255    9.687573
     8          8           0       -0.819141    3.144563    9.007683
     9          7           0       -0.252246    5.364821    8.569958
    10          6           0        2.159368    4.915050    4.336729
    11          1           0        1.921458    4.745340    3.370005
    12          1           0        3.159164    4.980251    4.384355
    13          6           0        1.130369    4.287648    6.175998
    14          8           0       -1.268064    7.804839    8.082836
    15          9           0       -2.148351   11.034688    9.139504
    16          8           0        1.222723    8.431971    6.880452
    17          9           0       -2.505174   10.487368    6.761927
    18          6           0        0.398262    3.413035    7.080467
    19          9           0       -0.551174   11.132631    7.108172
    20          6           0       -0.243040    4.279948    8.078175
    21          6           0       -1.426303    3.820640    9.764769
    22          1           0       -1.286725    3.461170   10.699273
    23          1           0       -2.407082    3.730954    9.562066
    24          9           0       -0.838006    9.390362    5.924021
    25          9           0        2.415956   10.864252    6.329001
    26          6           0       -1.089200    5.371463    9.810723
    27          1           0       -1.889034    5.994469    9.772000
    28          9           0        4.142088    9.288920    5.575575
    29          9           0        4.249803   10.602576    7.177783
    30          9           0        4.024495    9.096403    9.257983
    31          9           0        1.975977    7.861169    9.400206
    32          9           0        1.983719   10.003905    9.126034
    33          6           0        0.599155    6.637814    3.793947
    34          6           0        0.375652    7.984722    3.565652
    35          1           0        0.900499    8.650802    4.046555
    36          6           0       -0.605306    8.389577    2.668222
    37          1           0       -0.753235    9.338382    2.505483
    38          6           0       -1.348996    7.448162    1.978062
    39          1           0       -2.035739    7.724190    1.348551
    40          6           0       -1.137201    6.086109    2.205563
    41          1           0       -1.662649    5.422661    1.733457
    42          6           0       -0.159824    5.680950    3.112006
    43          1           0       -0.010488    4.734886    3.272723
    44          6           0       -0.185068    2.414563    6.239475
    45          1           0       -0.022983    1.512203    6.637374
    46          1           0        0.227985    2.451845    5.333859
    47          1           0       -1.166045    2.569183    6.163695
    48          6           0        1.619437    3.254300    7.475205
    49          1           0        1.825514    2.277156    7.564582
    50          1           0        1.751081    3.688350    8.364390
    51          1           0        2.257990    3.652122    6.824031
    52          6           0        0.101810    5.800996   10.911190
    53          6           0        1.258223    5.074981   11.117495
    54          1           0        1.392679    4.226652   10.650760
    55          6           0        2.236203    5.536944   11.990643
    56          1           0        3.049301    5.025705   12.133730
    57          6           0        2.049005    6.754881   12.655357
    58          1           0        2.733241    7.075849   13.264751
    59          6           0        0.891397    7.480199   12.448095
    60          1           0        0.758164    8.328108   12.911675
    61          6           0       -0.086796    7.018476   11.574955
    62          1           0       -0.898785    7.528547   11.427816
    63          6           0       -1.169619    9.168707    8.249855
    64          1           0       -0.181126    9.271712    8.469515
    65          6           0       -1.266242    9.971924    7.080231
    66          6           0       -1.718338    9.808314    9.273743
    67          6           0        2.402483    8.790218    7.201352
    68          1           0        2.920214    7.935341    7.009142
    69          6           0        3.325013    9.839439    6.511256
    70          6           0        2.777815    9.005760    8.814732
---------------------------------------------------------------------
Rotational constants (GHZ):           0.0774521           0.0727976           0.0580443
Leave Link  202 at Thu Apr 16 12:18:55 2020, MaxMem= 16106127360 cpu:               1.6 elap:               0.1
## Split Here ##
(Enter /mnt/data/applications/G16/g16/l202.exe)
                         Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1         35           0        0.000000    0.000000    0.000000
---------------------------------------------------------------------
Stoichiometry    Br(1-)
Framework group  OH[O(Br)]
Deg. of freedom     0
Full point group                 OH      NOp  48
Largest Abelian subgroup         D2H     NOp   8
Largest concise Abelian subgroup C1      NOp   1
                        Standard orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1         35           0        0.000000    0.000000    0.000000
---------------------------------------------------------------------
Leave Link  202 at Mon Sep 21 18:18:15 2020, MaxMem=  2097152000 cpu:               0.3 elap:               0.0
## Split Here ##
(Enter /mnt/data/applications/G09/g09/l202.exe)
                         Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          6           0       -3.606217    1.071669   -0.286530
     2          6           0       -4.179436    1.708236    0.838968
     3          6           0       -3.400007    1.960188    1.976569
     4          6           0       -2.045206    1.578230    2.009596
     5          6           0       -1.468720    0.941045    0.895361
     6          6           0       -2.244445    0.688511   -0.245248
     7          6           0       -4.365241    0.760039   -1.508704
     8          1           0       -5.228537    2.018134    0.823471
     9          1           0       -1.797450    0.196370   -1.116089
    10          1           0       -1.441954    1.776754    2.901710
    11          7           0       -5.676371    0.850515   -1.596708
    12          6           0       -6.429274    0.464853   -2.795849
    13          1           0       -6.205053    1.496831   -0.955511
    14          6           0       -7.638575   -0.410072   -2.433762
    15          1           0       -5.748513   -0.063780   -3.484049
    16          1           0       -6.763880    1.392186   -3.298438
    17          1           0       -8.263354    0.124716   -1.692839
    18          1           0       -7.279691   -1.335706   -1.944107
    19          8           0       -3.649537    2.481715   -2.734972
    20          1           0       -3.866087    0.147583   -2.265190
    21          1           0       -2.775261    2.714348   -2.363282
    22          8           0       -5.232116    4.144002   -1.880881
    23          1           0       -4.412880    3.310758   -2.328927
    24          1           0       -5.572496    4.665151   -2.632722
    25          8           0       -7.065731    2.972616   -0.596868
    26          1           0       -6.333984    3.538407   -1.119254
    27          1           0       -7.158693    3.376431    0.286463
    28          6           0       -8.488878   -0.762639   -3.666325
    29          1           0       -8.836063    0.172048   -4.147880
    30          1           0       -7.855511   -1.281690   -4.412031
    31          1           0       -0.416284    0.640035    0.916010
    32          1           0       -3.851404    2.456315    2.841945
    33          6           0       -9.698670   -1.642348   -3.314963
    34          1           0      -10.296442   -1.882451   -4.212084
    35          1           0       -9.378512   -2.596945   -2.858321
    36          1           0      -10.364089   -1.133423   -2.593745
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4          5
    1  C    0.000000
    2  C    1.414406   0.000000
    3  C    2.440001   1.401829   0.000000
    4  C    2.822332   2.437665   1.408002   0.000000
    5  C    2.445981   2.817755   2.436705   1.407075   0.000000
    6  C    1.415251   2.441220   2.808729   2.432205   1.402324
    7  C    1.472053   2.538733   3.810402   4.293068   3.768571
    8  H    2.181702   1.094024   2.162524   3.425493   3.911715
    9  H    2.173926   3.432469   3.904328   3.426489   2.169916
   10  H    3.917404   3.428324   2.173363   1.095076   2.173605
   11  N    2.459881   2.984797   4.379670   5.169174   4.891107
   12  C    3.825514   4.451928   5.847089   6.599391   6.201523
   13  H    2.717029   2.714400   4.084124   5.109091   5.115415
   14  C    4.802715   5.211874   6.560076   7.415022   7.139726
   15  H    4.012829   4.928541   6.279352   6.825746   6.205283
   16  H    4.375518   4.888493   6.282035   7.104627   6.769800
   17  H    4.956143   5.059245   6.362833   7.381470   7.316572
   18  H    4.694404   5.159716   6.425462   7.177927   6.856644
   19  O    2.825770   3.694876   4.746880   5.089311   4.506545
   20  H    2.199218   3.488498   4.636300   4.861702   4.045495
   21  H    2.775208   3.638457   4.448974   4.576659   3.933243
   22  O    3.824230   3.799825   4.796414   5.645830   5.668298
   23  H    3.136178   3.557827   4.624634   5.237396   4.967862
   24  H    4.720591   4.768290   5.769063   6.597118   6.569422
   25  O    3.959565   3.462800   4.591854   5.826117   6.138450
   26  H    3.770801   3.438930   4.547869   5.659118   5.871606
   27  H    4.273212   3.458917   4.357743   5.687747   6.219136
   28  C    6.215149   6.706279   8.071718   8.900374   8.543661
   29  H    6.562822   6.993761   8.381946   9.274028   8.961215
   30  H    6.372955   7.072919   8.436557   9.120093   8.596515
   31  H    3.436289   3.912582   3.430771   2.174747   1.094831
   32  H    3.429974   2.163133   1.094887   2.173980   3.429637
   33  C    7.324977   7.677467   8.980631   9.864004   9.598585
   34  H    8.300356   8.707693  10.031256  10.898096  10.582382
   35  H    7.306999   7.696422   8.937904   9.741975   9.443110
   36  H    7.473587   7.622891   8.885754   9.886740   9.777775
                   6          7          8          9         10
    6  C    0.000000
    7  C    2.469659   0.000000
    8  H    3.437276   2.786956   0.000000
    9  H    1.095614   2.658086   4.342013   0.000000
   10  H    3.425143   5.388048   4.326147   4.332054   0.000000
   11  N    3.691992   1.317191   2.724180   3.962945   6.246916
   12  C    4.905954   2.450328   4.117515   4.934316   7.684830
   13  H    4.104177   2.057618   2.095261   4.598255   6.135439
   14  C    5.923944   3.597166   4.723774   6.018536   8.464489
   15  H    4.830555   2.548353   4.812429   4.613655   7.919086
   16  H    5.499311   3.058795   4.442885   5.555002   8.180013
   17  H    6.216160   3.953837   4.373438   6.491971   8.388719
   18  H    5.686588   3.616039   4.807803   5.752203   8.200520
   19  O    3.374699   2.231621   3.920544   3.357650   6.094470
   20  H    2.646221   1.093859   3.859412   2.366869   5.935273
   21  H    2.978565   2.660388   4.081504   2.975201   5.511526
   22  O    4.851999   3.513004   3.439891   5.288255   6.545408
   23  H    3.989988   2.679777   3.503397   4.243921   6.207989
   24  H    5.708732   4.239196   4.366953   6.043273   7.485595
   25  O    5.346548   3.608267   2.510714   5.977619   6.730305
   26  H    5.060645   3.427382   2.703225   5.634658   6.572939
   27  H    5.626497   4.227470   2.420506   6.389278   6.486878
   28  C    7.266536   4.896760   6.206512   7.224861   9.962265
   29  H    7.677675   5.224866   6.413783   7.663839  10.341404
   30  H    7.261394   4.977947   6.723118   7.053227  10.196990
   31  H    2.166343   4.635504   5.006545   2.496775   2.507415
   32  H    3.903615   4.697822   2.482485   4.999211   2.504161
   33  C    8.391754   6.122050   7.106888   8.405071  10.886259
   34  H    9.337038   7.033502   8.139720   9.281139  11.933054
   35  H    8.277517   6.182531   7.216429   8.265016  10.737604
   36  H    8.646589   6.383470   6.927018   8.794267  10.875369
                  11         12         13         14         15
   11  N    0.000000
   12  C    1.467494   0.000000
   13  H    1.052788   2.121815   0.000000
   14  C    2.477899   1.535906   2.806509   0.000000
   15  H    2.098379   1.102954   3.006233   2.189829   0.000000
   16  H    2.090925   1.106573   2.410922   2.181946   1.784729
   17  H    2.688588   2.167065   2.581270   1.106939   3.093281
   18  H    2.733292   2.165799   3.186759   1.106959   2.516689
   19  O    2.839809   3.434876   3.266058   4.936150   3.383247
   20  H    2.053804   2.636701   3.001081   3.817206   2.252514
   21  H    3.532414   4.312673   3.902260   5.780898   4.220703
   22  O    3.335442   3.975738   2.968237   5.180377   4.532355
   23  H    2.861005   3.518954   2.896289   4.925512   3.808638
   24  H    3.954183   4.289893   3.640250   5.483261   4.808173
   25  O    2.726411   3.395507   1.745662   3.891646   4.392104
   26  H    2.808056   3.502397   2.052186   4.361235   4.348653
   27  H    3.481934   4.302323   2.446390   4.686952   5.295320
   28  C    3.846528   2.550771   4.203519   1.538353   2.833942
   29  H    4.117335   2.776032   4.343787   2.170493   3.166899
   30  H    4.149819   2.774277   4.731990   2.172632   2.604592
   31  H    5.833230   7.068567   6.143820   8.030267   6.948995
   32  H    5.060705   6.511225   4.569567   7.098727   7.068811
   33  C    5.034447   3.924121   5.256122   2.557149   4.257254
   34  H    5.971126   4.740310   6.226097   3.520594   4.951894
   35  H    5.213684   4.251648   5.518200   2.826667   4.470498
   36  H    5.186983   4.251835   5.186486   2.824404   4.820822
                  16         17         18         19         20
   16  H    0.000000
   17  H    2.536306   0.000000
   18  H    3.088959   1.778640   0.000000
   19  O    3.347192   5.284769   5.326930   0.000000
   20  H    3.318711   4.434418   3.735765   2.390766   0.000000
   21  H    4.304847   6.105313   6.071946   0.978075   2.790663
   22  O    3.453732   5.037700   5.850108   2.448923   4.240884
   23  H    3.185604   5.038018   5.473237   1.197863   3.210719
   24  H    3.546107   5.360937   6.276861   2.911291   4.843070
   25  O    3.144416   3.278107   4.519123   4.059908   4.582776
   26  H    3.088676   3.962922   5.033063   3.306569   4.347571
   27  H    4.116384   3.963781   5.214817   4.716329   5.270450
   28  C    2.784642   2.175524   2.180957   5.900209   4.915474
   29  H    2.550339   2.521401   3.090668   5.850719   5.314676
   30  H    3.095378   3.088417   2.534785   5.887781   4.750501
   31  H    7.656323   8.285418   7.693515   5.213001   4.718440
   32  H    6.878894   6.742842   7.002776   5.580627   5.604755
   33  C    4.221571   2.795342   2.797273   7.344134   6.190712
   34  H    4.902753   3.809037   3.813585   8.087592   7.018611
   35  H    4.789903   3.163758   2.613725   7.656968   6.186362
   36  H    4.453852   2.609144   3.158553   7.627213   6.631211
                  21         22         23         24         25
   21  H    0.000000
   22  O    2.883186   0.000000
   23  H    1.743181   1.251475   0.000000
   24  H    3.420929   0.976073   1.808696   0.000000
   25  O    4.647048   2.526456   3.186219   3.039593   0.000000
   26  H    3.858910   1.470012   2.281617   2.034699   1.062290
   27  H    5.164685   2.999707   3.792633   3.563489   0.975696
   28  C    6.814160   6.153815   5.915653   6.247761   5.039746
   29  H    6.810389   5.822726   5.720545   5.756262   4.856639
   30  H    6.780460   6.536594   6.105867   6.613851   5.768739
   31  H    4.541068   6.579713   5.799582   7.441880   7.207280
   32  H    5.321565   5.201898   5.270982   6.149235   4.735388
   33  C    8.235295   7.449064   7.310616   7.568046   5.968107
   34  H    9.006486   8.209753   8.070440   8.226855   6.861410
   35  H    8.488688   7.974231   7.735549   8.202115   6.440740
   36  H    8.511684   7.395711   7.432212   7.522257   5.632605
                  26         27         28         29         30
   26  H    0.000000
   27  H    1.637810   0.000000
   28  C    5.443356   5.875868   0.000000
   29  H    5.173523   5.722328   1.107281   0.000000
   30  H    6.032476   6.652781   1.107541   1.773306   0.000000
   31  H    6.896523   7.303716   9.387868   9.836395   9.350035
   32  H    4.798461   4.279634   8.615417   8.883825   9.089869
   33  C    6.556102   6.679064   1.536536   2.174828   2.175056
   34  H    7.392724   7.598568   2.195249   2.521467   2.521713
   35  H    7.066544   7.106229   2.192943   3.102344   2.542330
   36  H    6.343648   6.237704   2.191877   2.540562   3.101792
                  31         32         33         34         35
   31  H    0.000000
   32  H    4.336836   0.000000
   33  C   10.453377   9.428525   0.000000
   34  H   11.413930  10.493937   1.104448   0.000000
   35  H   10.249153   9.411556   1.105567   1.784873   0.000000
   36  H   10.696839   9.211298   1.105415   1.784555   1.784169
                  36
   36  H    0.000000
Symmetry turned off by external request.
Stoichiometry    C11H21NO3
Framework group  C1[X(C11H21NO3)]
Deg. of freedom   102
Full point group                 C1      NOp   1
Rotational constants (GHZ):      0.8052944      0.2504012      0.2346778
Leave Link  202 at Tue May 21 16:58:40 2019, MaxMem=  2621440000 cpu:         0.0

## Split Here ##
(Enter /mnt/data/applications/G09/g09/l202.exe)
Symmetry turned off by external request.
Stoichiometry    C38H32CuF12N2O7(2)
Framework group  C1[X(C38H32CuF12N2O7)]
Deg. of freedom   270
Full point group                 C1      NOp   1
                         Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1         29           0        0.782688    6.340062    6.848290
     2          7           0        2.514340    5.318250    6.486987
     3          6           0        2.994901    5.125940    5.088915
     4          1           0        3.237219    6.103380    4.675311
     5          8           0        4.197028    3.864565    6.709746
     6          8           0        1.178366    3.759106   10.196881
     7          7           0        0.643340    5.213270    8.585707
     8          6           0        4.275479    4.287483    5.308326
     9          1           0        4.341679    3.389507    4.694356
    10          1           0        5.187692    4.879262    5.202506
    11          6           0        3.194461    4.555971    7.263004
    12          8           0        1.334911    7.785553    5.653778
    13          6           0        3.016990    4.418567    8.762332
    14          6           0        1.544379    4.477352    9.129346
    15          6           0       -0.264392    3.946010   10.352218
    16          1           0       -0.460385    4.160424   11.402559
    17          1           0       -0.745819    3.011525   10.055634
    18          9           0        2.187214   10.138355    4.355185
    19          6           0       -0.592581    5.118403    9.392408
    20          1           0       -1.421844    4.862957    8.731457
    21          9           0        3.182779    8.309288    3.721517
    22          9           0        4.233167    9.738240    4.981787
    23          9           0        3.459230   10.005392    7.521897
    24          9           0        1.978482    8.603214    8.285085
    25          9           0        1.356585   10.256026    7.010149
    26          6           0        2.502944    8.403640    5.985954
    27          1           0        3.328945    7.728015    6.283611
    28          6           0        3.026576    9.166188    4.759444
    29          6           0        2.326379    9.344255    7.192715
    30          6           0       -1.148283    6.692603    6.639771
    31          6           0       -2.335123    6.854189    6.380970
    32          6           0       -3.752602    7.011556    6.044362
    33          6           0       -4.003465    8.255205    5.158912
    34          1           0       -5.043880    8.589759    5.223398
    35          1           0       -3.319163    9.078400    5.356119
    36          8           0       -4.110038    5.950070    5.095581
    37          8           0       -3.757608    7.751112    3.832129
    38          6           0       -3.929758    6.408639    3.834254
    39          8           0       -3.937624    5.721358    2.849421
    40          6           0       -4.635697    6.899553    7.275547
    41          6           0       -4.914797    8.034691    8.045075
    42          6           0       -5.115641    5.649751    7.685596
    43          6           0       -5.679893    7.922491    9.208061
    44          1           0       -4.528840    9.005857    7.747711
    45          6           0       -5.871439    5.539830    8.854635
    46          1           0       -4.915808    4.772882    7.081476
    47          6           0       -6.155502    6.674882    9.619247
    48          1           0       -5.900139    8.811178    9.793217
    49          1           0       -6.244139    4.566377    9.163274
    50          1           0       -6.746306    6.588629   10.527025
    51          1           0       -1.548574    4.854131    5.786515
    52          8           0       -1.738864    3.980159    5.380894
    53          6           0       -2.271135    3.138692    6.348560
    54          1           0       -2.717710    3.669407    7.198239
    55          6           0       -3.391491    2.320287    5.698299
    56          6           0       -1.185030    2.210075    6.924850
    57          9           0       -2.999359    1.765762    4.538997
    58          9           0       -4.457985    3.100000    5.439400
    59          9           0       -3.802876    1.325143    6.518701
    60          9           0       -1.597162    1.632308    8.079178
    61          9           0       -0.070866    2.915068    7.207209
    62          9           0       -0.832792    1.222115    6.079833
    63          6           0        1.900779    4.494547    4.248251
    64          6           0        1.115997    5.314191    3.426290
    65          6           0        1.613160    3.125755    4.327858
    66          6           0        0.075895    4.765713    2.672838
    67          1           0        1.312950    6.382072    3.405533
    68          6           0        0.577009    2.578347    3.570760
    69          1           0        2.189868    2.483464    4.989818
    70          6           0       -0.190444    3.396784    2.739259
    71          1           0       -0.533829    5.410586    2.045694
    72          1           0        0.352870    1.518799    3.650280
    73          1           0       -1.011897    2.973004    2.168037
    74          6           0       -0.889315    6.432600   10.089317
    75          6           0       -2.206854    6.894813   10.180592
    76          6           0        0.140719    7.182706   10.673660
    77          6           0       -2.492554    8.083229   10.856351
    78          1           0       -3.012101    6.332031    9.715918
    79          6           0       -0.143685    8.374426   11.341987
    80          1           0        1.170610    6.846065   10.595635
    81          6           0       -1.462859    8.826925   11.437408
    82          1           0       -3.519616    8.430075   10.915751
    83          1           0        0.664900    8.950282   11.784598
    84          1           0       -1.685217    9.755264   11.956835
    85          6           0        3.663957    3.120544    9.278541
    86          1           0        3.194084    2.236338    8.837757
    87          1           0        4.726511    3.112104    9.027555
    88          1           0        3.562299    3.064091   10.364276
    89          6           0        3.693702    5.660923    9.417609
    90          1           0        3.245587    6.587385    9.049067
    91          1           0        3.577411    5.612282   10.504774
    92          1           0        4.763169    5.661761    9.183349
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0517303      0.0401329      0.0365155
Leave Link  202 at Fri Oct  2 23:42:28 2020, MaxMem= 16106127360 cpu:         1.0

## Split Here ##
                         Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          8           0        3.172005    0.493054    0.074632
     2          6           0        2.188325   -0.406759    0.555731
     3          6           0        0.823170   -0.231589   -0.108060
     4          6           0       -0.181857   -1.259750    0.423661
     5          6           0       -1.559847   -1.094423   -0.224878
     6          6           0       -2.090642    0.332645   -0.056377
     7          6           0       -1.089341    1.363716   -0.585717
     8          6           0        0.285386    1.192674    0.066936
     9          1           0        3.277146    0.326856   -0.869730
    10          1           0        2.523976   -1.451086    0.446496
    11          1           0        2.104765   -0.201836    1.628949
    12          1           0        0.948838   -0.418040   -1.189248
    13          1           0       -0.276734   -1.131334    1.512419
    14          1           0        0.195092   -2.277343    0.258182
    15          1           0       -2.264568   -1.816235    0.204213
    16          1           0       -1.482874   -1.327237   -1.296534
    17          1           0       -2.274426    0.524439    1.010484
    18          1           0       -3.054838    0.440484   -0.566941
    19          1           0       -0.990483    1.245502   -1.674490
    20          1           0       -1.463228    2.379701   -0.412992
    21          1           0        1.004306    1.910458   -0.340377
    22          1           0        0.205830    1.405905    1.143543
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4          5
    1  O    0.000000
    2  C    1.417302   0.000000
    3  C    2.464854   1.528054   0.000000
    4  C    3.800333   2.522459   1.532946   0.000000
    5  C    5.000020   3.889861   2.537104   1.531924   0.000000
    6  C    5.266721   4.385311   2.968389   2.531723   1.531881
    7  C    4.399225   3.896226   2.535912   2.953801   2.528641
    8  C    2.970202   2.533433   1.532436   2.521894   2.953108
    9  H    0.964623   1.937954   2.629449   4.019314   5.082555
   10  H    2.082764   1.102367   2.165051   2.712686   4.153981
   11  H    2.009421   1.095798   2.158836   2.792945   4.202709
   12  H    2.714767   2.140422   1.104321   2.142060   2.771461
   13  H    4.074268   2.741674   2.155292   1.100402   2.160079
   14  H    4.070725   2.749654   2.171112   1.097711   2.170819
   15  H    5.908124   4.683849   3.484645   2.166915   1.096251
   16  H    5.182804   4.213771   2.816160   2.157839   1.099351
   17  H    5.526338   4.581493   3.379027   2.811856   2.158114
   18  H    6.260028   5.428533   3.962474   3.482256   2.169780
   19  H    4.577325   4.220031   2.815108   3.366363   2.810835
   20  H    5.028180   4.694318   3.484169   3.948101   3.480554
   21  H    2.623010   2.752163   2.162208   3.470008   3.951901
   22  H    3.282386   2.749829   2.151513   2.788234   3.352884
                   6          7          8          9         10
    6  C    0.000000
    7  C    1.531636   0.000000
    8  C    2.529894   1.531367   0.000000
    9  H    5.429064   4.496883   3.252325   0.000000
   10  H    4.972854   4.695171   3.484942   2.336835   0.000000
   11  H    4.552740   4.190228   2.773929   2.810230   1.770468
   12  H    3.329469   2.773640   2.147689   2.465357   2.494775
   13  H    2.809737   3.359729   2.793996   4.520068   3.013703
   14  H    3.483614   3.952118   3.476456   4.189642   2.478278
   15  H    2.171600   3.480982   3.946473   6.037947   4.808554
   16  H    2.159301   2.810935   3.366860   5.057270   4.371309
   17  H    1.099433   2.157932   2.808818   5.864657   5.219717
   18  H    1.096348   2.171610   3.482052   6.340239   5.977312
   19  H    2.159154   1.099624   2.159443   4.438942   4.911373
   20  H    2.170543   1.096290   2.167259   5.185935   5.595663
   21  H    3.485520   2.177723   1.094516   2.820250   3.772074
   22  H    2.804547   2.160924   1.100400   3.827610   3.744606
                  11         12         13         14         15
   11  H    0.000000
   12  H    3.053711   0.000000
   13  H    2.559118   3.051199   0.000000
   14  H    3.135854   2.473902   1.763254   0.000000
   15  H    4.871061   3.771294   2.476283   2.503090   0.000000
   16  H    4.764046   2.598340   3.063228   2.476977   1.761365
   17  H    4.481885   4.014538   2.642782   3.809785   2.475667
   18  H    5.644113   4.141709   3.809490   4.316186   2.512367
   19  H    4.752689   2.600730   4.039204   4.189420   3.811437
   20  H    4.854321   3.774651   4.176403   4.988843   4.316129
   21  H    3.090476   2.479024   3.785025   4.307061   4.987019
   22  H    2.535035   3.052991   2.608931   3.788178   4.167422
                  16         17         18         19         20
   16  H    0.000000
   17  H    3.062285   0.000000
   18  H    2.475523   1.761919   0.000000
   19  H    2.646561   3.062275   2.477152   0.000000
   20  H    3.810829   2.475141   2.513461   1.761043   0.000000
   21  H    4.193205   3.807356   4.323055   2.490222   2.512804
   22  H    4.034324   2.635595   3.806541   3.065650   2.481297
                  21         22
   21  H    0.000000
   22  H    1.759022   0.000000
Stoichiometry    C7H14O
Framework group  C1[X(C7H14O)]
Deg. of freedom    60
Full point group                 C1      NOp   1
RotChk:  IX=0 Diff= 5.41D-03
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1
                       Standard orientation:                         
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
     1          8           0        2.951896    0.433176   -0.129263
     2          6           0        2.002498   -0.550307    0.245102
     3          6           0        0.584207   -0.244007   -0.234044
     4          6           0       -0.383884   -1.363656    0.164840
     5          6           0       -1.813687   -1.070212   -0.300291
     6          6           0       -2.301744    0.288369    0.212271
     7          6           0       -1.337088    1.410352   -0.183332
     8          6           0        0.089755    1.110449    0.284921
     9          1           0        2.964953    0.468735   -1.093142
    10          1           0        2.308437   -1.547617   -0.111252
    11          1           0        2.023699   -0.574921    1.340418
    12          1           0        0.604489   -0.199539   -1.337283
    13          1           0       -0.373800   -1.466367    1.260392
    14          1           0       -0.041663   -2.322925   -0.244620
    15          1           0       -2.487237   -1.867936    0.033972
    16          1           0       -1.841776   -1.073217   -1.399279
    17          1           0       -2.381132    0.251955    1.308230
    18          1           0       -3.307664    0.497915   -0.170080
    19          1           0       -1.343035    1.523054   -1.277150
    20          1           0       -1.675607    2.366541    0.232552
    21          1           0        0.779418    1.899715   -0.030342
    22          1           0        0.115403    1.093262    1.384888
---------------------------------------------------------------------
