 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -19.60628  -1.11950  -0.59153  -0.46347  -0.38936
 Alpha virt. eigenvalues --    0.07611   0.14470   0.42392   0.47872   0.54499
 Alpha virt. eigenvalues --    0.64433   0.66899   0.67670   0.73840   0.82693
 Alpha virt. eigenvalues --    0.97398   1.06715   1.36188   1.38803   1.81969
 Alpha virt. eigenvalues --    1.84523   1.86282   1.94700   2.00972   2.30152
 Alpha virt. eigenvalues --    2.65993   3.07982   3.21327   3.29301   3.37391
 Alpha virt. eigenvalues --    3.44789   3.55889   3.59964   3.65801   3.71390
 Alpha virt. eigenvalues --    3.76811   3.85632   4.01811   4.05678   4.26615
 Alpha virt. eigenvalues --    4.33451   4.51786   4.75708   4.85614   5.11677
 Alpha virt. eigenvalues --    5.61819   6.11075   6.40736   6.41969   6.49676
 Alpha virt. eigenvalues --    6.53346   6.57422   6.66362   6.75853   6.94558
 Alpha virt. eigenvalues --    7.28121   7.67402  12.16078
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.883810   0.344688   0.344677
     2  H    0.344688   0.414299  -0.045481
     3  H    0.344677  -0.045481   0.414123
 Mulliken charges:
               1
     1  O   -0.573175
     2  H    0.286494
     3  H    0.286681
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 APT charges:
               1
     1  O   -0.641189
     2  H    0.319824
     3  H    0.321365
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 Electronic spatial extent (au):  <R**2>=             46.4989
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.2648    Y=              1.7931    Z=              0.0000  Tot=              2.1943
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.6163   YY=             -4.6583   ZZ=             -7.4100
   XY=              0.9586   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.2786   YY=              0.2366   ZZ=             -2.5151
   XY=              0.9586   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -7.8462  YYY=             -1.5067  ZZZ=              0.0000  XYY=             -4.7636
  XXY=             -0.4265  XXZ=              0.0000  XZZ=             -6.3195  YZZ=             -1.4240
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -17.5961 YYYY=             -5.6700 ZZZZ=             -5.8501 XXXY=             -1.6881
 XXXZ=              0.0000 YYYX=             -2.0441 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -7.0507 XXZZ=             -7.6076 YYZZ=             -2.4437
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -1.1466
 N-N= 9.147321282035D+00 E-N=-1.991695913559D+02  KE= 7.609868752891D+01
  Exact polarizability:   8.722  -0.685   8.237   0.000   0.000   5.811
 Approx polarizability:   8.370  -0.613   7.935   0.000   0.000   5.360
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Apr  2 11:36:34 2019, MaxMem=   996147200 cpu:         0.6


## Split Here ##
  (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -24.72290 -24.72080 -24.72031 -24.71946 -24.71828
 Alpha  occ. eigenvalues --  -24.71726 -24.71226 -24.71202 -24.71146 -24.71105
 Alpha  occ. eigenvalues --  -24.71068 -24.71042 -19.20861 -19.20547 -19.09947
 Alpha  occ. eigenvalues --  -19.09643 -14.36133 -14.35799 -10.42442 -10.41999
 Alpha  occ. eigenvalues --  -10.41400 -10.41241 -10.31239 -10.30954 -10.24972
 Alpha  occ. eigenvalues --  -10.24738 -10.24719 -10.24444 -10.23142 -10.23107
 Alpha  occ. eigenvalues --  -10.22679 -10.19211 -10.18918 -10.18847 -10.18432
 Alpha  occ. eigenvalues --  -10.18347 -10.18257 -10.18182 -10.18109 -10.18031
 Alpha  occ. eigenvalues --  -10.17949 -10.17911 -10.17808 -10.17685 -10.17476
 Alpha  occ. eigenvalues --   -4.39824  -2.92131  -2.91832  -2.87233  -1.30383
 Alpha  occ. eigenvalues --   -1.29770  -1.29464  -1.28927  -1.21685  -1.21549
 Alpha  occ. eigenvalues --   -1.21218  -1.21095  -1.20770  -1.20603  -1.20369
 Alpha  occ. eigenvalues --   -1.20264  -1.12016  -1.11611  -0.97917  -0.96831
 Alpha  occ. eigenvalues --   -0.94059  -0.92921  -0.86354  -0.85162  -0.84506
 Alpha  occ. eigenvalues --   -0.79225  -0.77702  -0.76394  -0.75517  -0.74178
 Alpha  occ. eigenvalues --   -0.73932  -0.73708  -0.72869  -0.70517  -0.69867
 Alpha  occ. eigenvalues --   -0.69022  -0.66541  -0.65571  -0.64689  -0.64540
 Alpha  occ. eigenvalues --   -0.63643  -0.60993  -0.60360  -0.60114  -0.59120
 Alpha  occ. eigenvalues --   -0.58750  -0.58567  -0.58328  -0.58162  -0.58094
 Alpha  occ. eigenvalues --   -0.57803  -0.57562  -0.57408  -0.56764  -0.56094
 Alpha  occ. eigenvalues --   -0.56044  -0.55097  -0.53671  -0.52666  -0.52383
 Alpha  occ. eigenvalues --   -0.50734  -0.50143  -0.49683  -0.48991  -0.48609
 Alpha  occ. eigenvalues --   -0.47868  -0.47062  -0.46670  -0.46498  -0.46024
 Alpha  occ. eigenvalues --   -0.45764  -0.45528  -0.45419  -0.45317  -0.45180
 Alpha  occ. eigenvalues --   -0.45157  -0.45061  -0.44710  -0.44593  -0.44510
 Alpha  occ. eigenvalues --   -0.44334  -0.44026  -0.43392  -0.42933  -0.42636
 Alpha  occ. eigenvalues --   -0.42226  -0.41854  -0.41612  -0.41421  -0.41361
 Alpha  occ. eigenvalues --   -0.41147  -0.41104  -0.41057  -0.40919  -0.40791
 Alpha  occ. eigenvalues --   -0.40341  -0.40205  -0.40138  -0.39904  -0.39612
 Alpha  occ. eigenvalues --   -0.39543  -0.39218  -0.38781  -0.38720  -0.38514
 Alpha  occ. eigenvalues --   -0.38403  -0.38267  -0.38056  -0.37460  -0.37333
 Alpha  occ. eigenvalues --   -0.37106  -0.36690  -0.36599  -0.36016  -0.35757
 Alpha  occ. eigenvalues --   -0.35391  -0.35066  -0.34898  -0.34768  -0.34313
 Alpha  occ. eigenvalues --   -0.34174  -0.33495  -0.33265  -0.32997  -0.29301
 Alpha  occ. eigenvalues --   -0.27804  -0.27574  -0.27171  -0.25053  -0.24849
 Alpha  occ. eigenvalues --   -0.24699  -0.24470  -0.23958  -0.23561  -0.22159
 Alpha virt. eigenvalues --   -0.02506  -0.02076  -0.00237  -0.00054   0.00517
 Alpha virt. eigenvalues --    0.00897   0.03119   0.03733   0.05935   0.07131
 Alpha virt. eigenvalues --    0.08841   0.09843   0.10126   0.10622   0.11062
 Alpha virt. eigenvalues --    0.11636   0.11861   0.12285   0.13129   0.13532
 Alpha virt. eigenvalues --    0.13894   0.14057   0.14434   0.14642   0.14961
 Alpha virt. eigenvalues --    0.15156   0.15322   0.15690   0.16116   0.16190
 Alpha virt. eigenvalues --    0.16677   0.16791   0.17200   0.17584   0.17951
 Alpha virt. eigenvalues --    0.18251   0.18500   0.18919   0.18964   0.19278
 Alpha virt. eigenvalues --    0.19478   0.19822   0.19870   0.20436   0.20586
 Alpha virt. eigenvalues --    0.21497   0.21797   0.22186   0.22473   0.22628
 Alpha virt. eigenvalues --    0.22857   0.23015   0.23271   0.23871   0.24098
 Alpha virt. eigenvalues --    0.24698   0.25211   0.25869   0.26646   0.26810
 Alpha virt. eigenvalues --    0.26995   0.27818   0.28187   0.28654   0.29951
 Alpha virt. eigenvalues --    0.31052   0.31215   0.31553   0.31609   0.32918
 Alpha virt. eigenvalues --    0.33351   0.33902   0.34087   0.34486   0.35653
 Alpha virt. eigenvalues --    0.35949   0.36469   0.37170   0.38241   0.41708
 Alpha virt. eigenvalues --    0.45160   0.45506   0.46019   0.47327   0.48033
 Alpha virt. eigenvalues --    0.48895   0.49159   0.49951   0.50073   0.50870
 Alpha virt. eigenvalues --    0.51299   0.51606   0.51787   0.52064   0.52558
 Alpha virt. eigenvalues --    0.53139   0.53256   0.53359   0.53932   0.54253
 Alpha virt. eigenvalues --    0.54482   0.54751   0.55315   0.56197   0.56517
 Alpha virt. eigenvalues --    0.56716   0.56778   0.57190   0.57742   0.57960
 Alpha virt. eigenvalues --    0.58390   0.58672   0.59206   0.59657   0.59976
 Alpha virt. eigenvalues --    0.60064   0.60634   0.61093   0.61674   0.61771
 Alpha virt. eigenvalues --    0.62200   0.62340   0.62481   0.63152   0.63526
 Alpha virt. eigenvalues --    0.64045   0.64460   0.65053   0.65945   0.66444
 Alpha virt. eigenvalues --    0.66703   0.67698   0.67776   0.68649   0.69299
 Alpha virt. eigenvalues --    0.69596   0.69910   0.71540   0.72106   0.72712
 Alpha virt. eigenvalues --    0.73200   0.73340   0.74699   0.75298   0.75649
 Alpha virt. eigenvalues --    0.76053   0.76357   0.76855   0.78813   0.79192
 Alpha virt. eigenvalues --    0.80295   0.80653   0.81266   0.81846   0.82619
 Alpha virt. eigenvalues --    0.83945   0.84340   0.84632   0.84949   0.85075
 Alpha virt. eigenvalues --    0.85564   0.85699   0.86033   0.86210   0.86942
 Alpha virt. eigenvalues --    0.87390   0.88229   0.88889   0.89043   0.89954
 Alpha virt. eigenvalues --    0.90297   0.90606   0.90782   0.91492   0.92100
 Alpha virt. eigenvalues --    0.92637   0.93086   0.93566   0.94190   0.94856
 Alpha virt. eigenvalues --    0.95084   0.95557   0.95872   0.96372   0.96855
 Alpha virt. eigenvalues --    0.97159   0.98230   0.98537   0.98825   1.00121
 Alpha virt. eigenvalues --    1.00737   1.01173   1.01902   1.02586   1.02853
 Alpha virt. eigenvalues --    1.03323   1.04002   1.05364   1.05980   1.07517
 Alpha virt. eigenvalues --    1.07807   1.08279   1.08636   1.09225   1.09784
 Alpha virt. eigenvalues --    1.10187   1.10802   1.12217   1.12726   1.12961
 Alpha virt. eigenvalues --    1.13465   1.13711   1.14432   1.15313   1.15551
 Alpha virt. eigenvalues --    1.15898   1.16973   1.17580   1.17972   1.18596
 Alpha virt. eigenvalues --    1.19117   1.19396   1.19879   1.21099   1.21212
 Alpha virt. eigenvalues --    1.22026   1.22240   1.22683   1.23041   1.23661
 Alpha virt. eigenvalues --    1.24626   1.25439   1.25785   1.26692   1.27124
 Alpha virt. eigenvalues --    1.27589   1.28461   1.28929   1.29426   1.30405
 Alpha virt. eigenvalues --    1.30595   1.31344   1.31584   1.32054   1.32874
 Alpha virt. eigenvalues --    1.33169   1.33846   1.34152   1.34876   1.35659
 Alpha virt. eigenvalues --    1.35909   1.36550   1.36861   1.37036   1.37703
 Alpha virt. eigenvalues --    1.38365   1.38750   1.38930   1.39601   1.39924
 Alpha virt. eigenvalues --    1.40938   1.41388   1.41706   1.42352   1.42360
 Alpha virt. eigenvalues --    1.42686   1.43382   1.43627   1.44263   1.44664
 Alpha virt. eigenvalues --    1.45391   1.45653   1.46017   1.46247   1.46624
 Alpha virt. eigenvalues --    1.46973   1.48377   1.48441   1.48964   1.49278
 Alpha virt. eigenvalues --    1.49600   1.49787   1.50434   1.50479   1.51353
 Alpha virt. eigenvalues --    1.51758   1.52345   1.52748   1.53355   1.54445
 Alpha virt. eigenvalues --    1.55216   1.55242   1.56944   1.58675   1.59055
 Alpha virt. eigenvalues --    1.61144   1.61718   1.62757   1.63382   1.64523
 Alpha virt. eigenvalues --    1.65198   1.66599   1.66979   1.67956   1.68252
 Alpha virt. eigenvalues --    1.68880   1.69158   1.69686   1.70068   1.70658
 Alpha virt. eigenvalues --    1.71214   1.71563   1.72410   1.72963   1.73628
 Alpha virt. eigenvalues --    1.74127   1.74714   1.75647   1.76162   1.76412
 Alpha virt. eigenvalues --    1.77591   1.78374   1.78582   1.79321   1.80523
 Alpha virt. eigenvalues --    1.80594   1.81253   1.82391   1.83104   1.83438
 Alpha virt. eigenvalues --    1.83582   1.83996   1.84282   1.84701   1.84798
 Alpha virt. eigenvalues --    1.85092   1.85384   1.85606   1.86184   1.86315
 Alpha virt. eigenvalues --    1.86889   1.87074   1.87780   1.88305   1.88726
 Alpha virt. eigenvalues --    1.89296   1.90025   1.90700   1.91082   1.91200
 Alpha virt. eigenvalues --    1.91881   1.92102   1.92697   1.92982   1.93519
 Alpha virt. eigenvalues --    1.93939   1.94776   1.95310   1.96293   1.96854
 Alpha virt. eigenvalues --    1.97777   1.98461   1.98790   1.99063   1.99632
 Alpha virt. eigenvalues --    2.00311   2.00376   2.00568   2.00687   2.00918
 Alpha virt. eigenvalues --    2.01330   2.01681   2.01976   2.02605   2.03105
 Alpha virt. eigenvalues --    2.04051   2.04266   2.05028   2.06062   2.06258
 Alpha virt. eigenvalues --    2.06295   2.06579   2.06966   2.07167   2.07274
 Alpha virt. eigenvalues --    2.07590   2.07865   2.08731   2.09334   2.10268
 Alpha virt. eigenvalues --    2.10440   2.11388   2.11658   2.13113   2.14025
 Alpha virt. eigenvalues --    2.14269   2.14561   2.15016   2.15203   2.15906
 Alpha virt. eigenvalues --    2.16814   2.17038   2.17258   2.17878   2.18325
 Alpha virt. eigenvalues --    2.18712   2.19412   2.19756   2.19902   2.20647
 Alpha virt. eigenvalues --    2.21138   2.22066   2.22438   2.22580   2.24611
 Alpha virt. eigenvalues --    2.24847   2.25568   2.25934   2.26421   2.26680
 Alpha virt. eigenvalues --    2.28649   2.29755   2.30575   2.31186   2.31282
 Alpha virt. eigenvalues --    2.31559   2.32036   2.33449   2.34221   2.34362
 Alpha virt. eigenvalues --    2.34831   2.35020   2.37090   2.37545   2.37879
 Alpha virt. eigenvalues --    2.38637   2.39231   2.39404   2.40458   2.41950
 Alpha virt. eigenvalues --    2.42298   2.42916   2.43204   2.44249   2.45285
 Alpha virt. eigenvalues --    2.47400   2.47738   2.49152   2.50414   2.52068
 Alpha virt. eigenvalues --    2.52909   2.54708   2.55474   2.56373   2.57728
 Alpha virt. eigenvalues --    2.58039   2.58972   2.59293   2.59512   2.60687
 Alpha virt. eigenvalues --    2.60726   2.61876   2.63197   2.64597   2.65361
 Alpha virt. eigenvalues --    2.66230   2.68829   2.70219   2.71507   2.72744
 Alpha virt. eigenvalues --    2.73044   2.73381   2.74416   2.74984   2.75510
 Alpha virt. eigenvalues --    2.75745   2.77273   2.77412   2.79900   2.80635
 Alpha virt. eigenvalues --    2.81348   2.81574   2.82403   2.83082   2.83929
 Alpha virt. eigenvalues --    2.84327   2.84488   2.85173   2.86349   2.87193
 Alpha virt. eigenvalues --    2.88358   2.88566   2.91827   2.93470   2.94060
 Alpha virt. eigenvalues --    2.94545   2.96084   2.99213   3.02779   3.04654
 Alpha virt. eigenvalues --    3.04949   3.05589   3.05793   3.06522   3.07051
 Alpha virt. eigenvalues --    3.08063   3.08371   3.12782   3.13786   3.14317
 Alpha virt. eigenvalues --    3.16991   3.20883   3.21101   3.22175   3.23213
 Alpha virt. eigenvalues --    3.25952   3.26692   3.41516   3.41793   6.81585
  Beta  occ. eigenvalues --  -24.72290 -24.72071 -24.72033 -24.71945 -24.71828
  Beta  occ. eigenvalues --  -24.71726 -24.71223 -24.71201 -24.71146 -24.71104
  Beta  occ. eigenvalues --  -24.71069 -24.71042 -19.20853 -19.20538 -19.09583
  Beta  occ. eigenvalues --  -19.09204 -14.35944 -14.35621 -10.42417 -10.42000
  Beta  occ. eigenvalues --  -10.41387 -10.41233 -10.31244 -10.30955 -10.24979
  Beta  occ. eigenvalues --  -10.24737 -10.24714 -10.24438 -10.23154 -10.23103
  Beta  occ. eigenvalues --  -10.22677 -10.19210 -10.18919 -10.18847 -10.18433
  Beta  occ. eigenvalues --  -10.18347 -10.18257 -10.18182 -10.18109 -10.18031
  Beta  occ. eigenvalues --  -10.17949 -10.17911 -10.17809 -10.17685 -10.17477
  Beta  occ. eigenvalues --   -4.35632  -2.86045  -2.86030  -2.85904  -1.30375
  Beta  occ. eigenvalues --   -1.29769  -1.29459  -1.28924  -1.21676  -1.21546
  Beta  occ. eigenvalues --   -1.21219  -1.21092  -1.20765  -1.20602  -1.20368
  Beta  occ. eigenvalues --   -1.20262  -1.11979  -1.11573  -0.97233  -0.96012
  Beta  occ. eigenvalues --   -0.93864  -0.92716  -0.86351  -0.85153  -0.84496
  Beta  occ. eigenvalues --   -0.79205  -0.77680  -0.76189  -0.75288  -0.74178
  Beta  occ. eigenvalues --   -0.73929  -0.73703  -0.72864  -0.70519  -0.69848
  Beta  occ. eigenvalues --   -0.69010  -0.66517  -0.65540  -0.64660  -0.64495
  Beta  occ. eigenvalues --   -0.63583  -0.60924  -0.60355  -0.60111  -0.59107
  Beta  occ. eigenvalues --   -0.58711  -0.58537  -0.58302  -0.58133  -0.58073
  Beta  occ. eigenvalues --   -0.57789  -0.57555  -0.57360  -0.56760  -0.56047
  Beta  occ. eigenvalues --   -0.55893  -0.55079  -0.53294  -0.52651  -0.52351
  Beta  occ. eigenvalues --   -0.50639  -0.50084  -0.49647  -0.48867  -0.48540
  Beta  occ. eigenvalues --   -0.47799  -0.46833  -0.46577  -0.46047  -0.46016
  Beta  occ. eigenvalues --   -0.45761  -0.45443  -0.45364  -0.45239  -0.45162
  Beta  occ. eigenvalues --   -0.45063  -0.44707  -0.44636  -0.44431  -0.44300
  Beta  occ. eigenvalues --   -0.43999  -0.43650  -0.43340  -0.42899  -0.42619
  Beta  occ. eigenvalues --   -0.41888  -0.41611  -0.41396  -0.41349  -0.41212
  Beta  occ. eigenvalues --   -0.41078  -0.41036  -0.40980  -0.40742  -0.40377
  Beta  occ. eigenvalues --   -0.40321  -0.40173  -0.40042  -0.39572  -0.39526
  Beta  occ. eigenvalues --   -0.39204  -0.38970  -0.38768  -0.38640  -0.38193
  Beta  occ. eigenvalues --   -0.38090  -0.38060  -0.37479  -0.37290  -0.37199
  Beta  occ. eigenvalues --   -0.36655  -0.36550  -0.36129  -0.35469  -0.35210
  Beta  occ. eigenvalues --   -0.34689  -0.34516  -0.34386  -0.34101  -0.33507
  Beta  occ. eigenvalues --   -0.33402  -0.33135  -0.32785  -0.30947  -0.28091
  Beta  occ. eigenvalues --   -0.27174  -0.25733  -0.25214  -0.24950  -0.24680
  Beta  occ. eigenvalues --   -0.24625  -0.24408  -0.23558  -0.23090
  Beta virt. eigenvalues --   -0.08939  -0.02455  -0.02006  -0.00229  -0.00045
  Beta virt. eigenvalues --    0.00547   0.00936   0.03139   0.03783   0.05962
  Beta virt. eigenvalues --    0.07275   0.08921   0.09876   0.10156   0.10640
  Beta virt. eigenvalues --    0.11103   0.11692   0.11919   0.12317   0.13142
  Beta virt. eigenvalues --    0.13547   0.13934   0.14108   0.14474   0.14650
  Beta virt. eigenvalues --    0.15004   0.15167   0.15351   0.15742   0.16136
  Beta virt. eigenvalues --    0.16208   0.16694   0.16801   0.17218   0.17592
  Beta virt. eigenvalues --    0.17961   0.18274   0.18561   0.18926   0.19010
  Beta virt. eigenvalues --    0.19295   0.19516   0.19836   0.19892   0.20458
  Beta virt. eigenvalues --    0.20647   0.21537   0.21820   0.22206   0.22504
  Beta virt. eigenvalues --    0.22676   0.22869   0.23071   0.23294   0.23923
  Beta virt. eigenvalues --    0.24142   0.24744   0.25268   0.25927   0.26658
  Beta virt. eigenvalues --    0.26843   0.27031   0.27950   0.28278   0.28702
  Beta virt. eigenvalues --    0.30011   0.31075   0.31235   0.31571   0.31641
  Beta virt. eigenvalues --    0.32951   0.33385   0.33918   0.34103   0.34547
  Beta virt. eigenvalues --    0.35687   0.35961   0.36556   0.37292   0.38394
  Beta virt. eigenvalues --    0.41792   0.45277   0.45520   0.46035   0.47346
  Beta virt. eigenvalues --    0.48049   0.48924   0.49188   0.49971   0.50111
  Beta virt. eigenvalues --    0.50890   0.51332   0.51617   0.51811   0.52076
  Beta virt. eigenvalues --    0.52586   0.53146   0.53295   0.53375   0.53962
  Beta virt. eigenvalues --    0.54290   0.54497   0.54781   0.55348   0.56215
  Beta virt. eigenvalues --    0.56549   0.56753   0.56801   0.57220   0.57754
  Beta virt. eigenvalues --    0.57974   0.58413   0.58687   0.59213   0.59684
  Beta virt. eigenvalues --    0.60009   0.60082   0.60677   0.61114   0.61687
  Beta virt. eigenvalues --    0.61790   0.62213   0.62368   0.62496   0.63170
  Beta virt. eigenvalues --    0.63576   0.64090   0.64515   0.65093   0.65990
  Beta virt. eigenvalues --    0.66460   0.66729   0.67722   0.67819   0.68708
  Beta virt. eigenvalues --    0.69343   0.69637   0.69951   0.71604   0.72143
  Beta virt. eigenvalues --    0.72747   0.73237   0.73392   0.74756   0.75330
  Beta virt. eigenvalues --    0.75684   0.76088   0.76379   0.76915   0.78859
  Beta virt. eigenvalues --    0.79229   0.80317   0.80683   0.81281   0.81878
  Beta virt. eigenvalues --    0.82676   0.84000   0.84349   0.84670   0.84961
  Beta virt. eigenvalues --    0.85084   0.85577   0.85709   0.86080   0.86244
  Beta virt. eigenvalues --    0.86963   0.87413   0.88246   0.88957   0.89106
  Beta virt. eigenvalues --    0.90001   0.90326   0.90637   0.90806   0.91546
  Beta virt. eigenvalues --    0.92163   0.92665   0.93155   0.93595   0.94271
  Beta virt. eigenvalues --    0.94899   0.95135   0.95593   0.95973   0.96418
  Beta virt. eigenvalues --    0.96895   0.97215   0.98276   0.98609   0.98924
  Beta virt. eigenvalues --    1.00146   1.00791   1.01232   1.01964   1.02657
  Beta virt. eigenvalues --    1.02907   1.03387   1.04072   1.05437   1.06074
  Beta virt. eigenvalues --    1.07627   1.07857   1.08335   1.08685   1.09283
  Beta virt. eigenvalues --    1.09813   1.10222   1.10840   1.12244   1.12759
  Beta virt. eigenvalues --    1.13018   1.13513   1.13822   1.14535   1.15396
  Beta virt. eigenvalues --    1.15625   1.16022   1.17028   1.17617   1.18054
  Beta virt. eigenvalues --    1.18639   1.19252   1.19457   1.19933   1.21227
  Beta virt. eigenvalues --    1.21588   1.22084   1.22669   1.22808   1.23147
  Beta virt. eigenvalues --    1.23685   1.24713   1.25483   1.25858   1.26775
  Beta virt. eigenvalues --    1.27174   1.27816   1.28557   1.29110   1.29478
  Beta virt. eigenvalues --    1.30486   1.30688   1.31408   1.31619   1.32165
  Beta virt. eigenvalues --    1.32900   1.33264   1.33892   1.34180   1.34925
  Beta virt. eigenvalues --    1.35684   1.35964   1.36591   1.36874   1.37100
  Beta virt. eigenvalues --    1.37751   1.38411   1.38812   1.38965   1.39652
  Beta virt. eigenvalues --    1.39961   1.40955   1.41443   1.41750   1.42384
  Beta virt. eigenvalues --    1.42415   1.42709   1.43398   1.43706   1.44291
  Beta virt. eigenvalues --    1.44742   1.45413   1.45738   1.46055   1.46302
  Beta virt. eigenvalues --    1.46736   1.47006   1.48430   1.48467   1.49020
  Beta virt. eigenvalues --    1.49311   1.49614   1.49809   1.50470   1.50501
  Beta virt. eigenvalues --    1.51371   1.51788   1.52377   1.52780   1.53377
  Beta virt. eigenvalues --    1.54540   1.55257   1.55277   1.57016   1.58739
  Beta virt. eigenvalues --    1.59109   1.61206   1.61778   1.62807   1.63420
  Beta virt. eigenvalues --    1.64602   1.65271   1.66692   1.67014   1.67997
  Beta virt. eigenvalues --    1.68282   1.68918   1.69208   1.69731   1.70117
  Beta virt. eigenvalues --    1.70708   1.71269   1.71623   1.72513   1.73065
  Beta virt. eigenvalues --    1.73685   1.74164   1.74764   1.75739   1.76230
  Beta virt. eigenvalues --    1.76565   1.77673   1.78432   1.78649   1.79365
  Beta virt. eigenvalues --    1.80558   1.80646   1.81308   1.82449   1.83118
  Beta virt. eigenvalues --    1.83483   1.83597   1.84029   1.84306   1.84712
  Beta virt. eigenvalues --    1.84813   1.85120   1.85400   1.85620   1.86217
  Beta virt. eigenvalues --    1.86329   1.86915   1.87120   1.87815   1.88353
  Beta virt. eigenvalues --    1.88762   1.89334   1.90070   1.90750   1.91128
  Beta virt. eigenvalues --    1.91269   1.91952   1.92131   1.92740   1.93046
  Beta virt. eigenvalues --    1.93564   1.93998   1.94836   1.95430   1.96415
  Beta virt. eigenvalues --    1.96954   1.97917   1.98511   1.98832   1.99185
  Beta virt. eigenvalues --    1.99662   2.00330   2.00392   2.00606   2.00697
  Beta virt. eigenvalues --    2.00937   2.01363   2.01697   2.02034   2.02633
  Beta virt. eigenvalues --    2.03163   2.04086   2.04329   2.05101   2.06096
  Beta virt. eigenvalues --    2.06277   2.06344   2.06597   2.06996   2.07185
  Beta virt. eigenvalues --    2.07302   2.07690   2.07981   2.08777   2.09405
  Beta virt. eigenvalues --    2.10328   2.10511   2.11520   2.11752   2.13199
  Beta virt. eigenvalues --    2.14079   2.14288   2.14581   2.15034   2.15242
  Beta virt. eigenvalues --    2.15923   2.16842   2.17095   2.17283   2.17898
  Beta virt. eigenvalues --    2.18354   2.18730   2.19461   2.19782   2.19926
  Beta virt. eigenvalues --    2.20677   2.21199   2.22104   2.22482   2.22628
  Beta virt. eigenvalues --    2.24685   2.24862   2.25585   2.25992   2.26442
  Beta virt. eigenvalues --    2.26727   2.28661   2.29829   2.30613   2.31196
  Beta virt. eigenvalues --    2.31289   2.31566   2.32053   2.33545   2.34244
  Beta virt. eigenvalues --    2.34415   2.34857   2.35069   2.37143   2.37646
  Beta virt. eigenvalues --    2.37922   2.38723   2.39273   2.39506   2.40509
  Beta virt. eigenvalues --    2.42039   2.42375   2.42943   2.43379   2.44276
  Beta virt. eigenvalues --    2.45332   2.47487   2.47818   2.49207   2.50491
  Beta virt. eigenvalues --    2.52274   2.52932   2.54753   2.55504   2.56419
  Beta virt. eigenvalues --    2.57771   2.58076   2.59013   2.59396   2.59553
  Beta virt. eigenvalues --    2.60699   2.60735   2.61925   2.63323   2.64620
  Beta virt. eigenvalues --    2.65523   2.66274   2.68936   2.70401   2.71543
  Beta virt. eigenvalues --    2.72771   2.73056   2.73400   2.74449   2.75012
  Beta virt. eigenvalues --    2.75514   2.75753   2.77300   2.77428   2.79990
  Beta virt. eigenvalues --    2.80657   2.81371   2.81601   2.82460   2.83164
  Beta virt. eigenvalues --    2.83999   2.84402   2.84532   2.85237   2.86364
  Beta virt. eigenvalues --    2.87222   2.88411   2.88660   2.91845   2.93505
  Beta virt. eigenvalues --    2.94087   2.94582   2.96147   2.99261   3.02805
  Beta virt. eigenvalues --    3.04665   3.04992   3.05645   3.05847   3.06549
  Beta virt. eigenvalues --    3.07087   3.08071   3.08379   3.12824   3.13819
  Beta virt. eigenvalues --    3.14354   3.17020   3.20973   3.21188   3.22237
  Beta virt. eigenvalues --    3.23247   3.26051   3.26822   3.41517   3.41793
  Beta virt. eigenvalues --    6.81868
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  Cu   0.526646   0.568946
     2  N   -0.484706   0.064978
     3  C   -0.113815   0.000177
     4  H    0.188903   0.000104
     5  O   -0.474325   0.001596
     6  F   -0.293812  -0.000079
     7  F   -0.302021   0.000174
     8  O   -0.477472   0.002038
     9  N   -0.482904   0.060796
    10  C   -0.077988   0.002596
    11  H    0.204572   0.000189
    12  H    0.200597  -0.000121
    13  C    0.627685  -0.005334
    14  O   -0.655873   0.158794
    15  F   -0.307247   0.000629
    16  O   -0.645489   0.126634
    17  F   -0.304665   0.000198
    18  C   -0.104689   0.001329
    19  F   -0.306064   0.000277
    20  C    0.625667  -0.003774
    21  C   -0.078313   0.003042
    22  H    0.201595   0.000316
    23  H    0.200362  -0.000174
    24  F   -0.289576   0.000021
    25  F   -0.291643   0.000138
    26  C   -0.105024  -0.000635
    27  H    0.203996  -0.000102
    28  F   -0.293226  -0.000010
    29  F   -0.301545   0.001610
    30  F   -0.304166  -0.000076
    31  F   -0.283885  -0.000169
    32  F   -0.288582  -0.000035
    33  C    0.169050   0.000458
    34  C   -0.183382  -0.000212
    35  H    0.164399  -0.000081
    36  C   -0.147020   0.000071
    37  H    0.156923  -0.000002
    38  C   -0.146649  -0.000201
    39  H    0.154350   0.000009
    40  C   -0.151131   0.000074
    41  H    0.153988  -0.000002
    42  C   -0.207965  -0.000276
    43  H    0.154384   0.000025
    44  C   -0.476278  -0.000307
    45  H    0.187717   0.000020
    46  H    0.187488  -0.000014
    47  H    0.186652   0.000006
    48  C   -0.477836  -0.000502
    49  H    0.190946  -0.000033
    50  H    0.196746  -0.000002
    51  H    0.189763   0.000041
    52  C    0.171987   0.000395
    53  C   -0.211512  -0.000206
    54  H    0.151420   0.000016
    55  C   -0.152769   0.000024
    56  H    0.151028   0.000001
    57  C   -0.147828  -0.000156
    58  H    0.151946   0.000007
    59  C   -0.153293   0.000011
    60  H    0.152164  -0.000002
    61  C   -0.175530  -0.000202
    62  H    0.157191  -0.000027
    63  C   -0.048953  -0.006223
    64  H    0.200125   0.007381
    65  C    0.897578   0.002435
    66  C    0.905368   0.004058
    67  C   -0.050562  -0.004886
    68  H    0.164516   0.005415
    69  C    0.905229   0.009108
    70  C    0.916753  -0.000296
 Sum of Mulliken charges =   0.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  Cu   0.526646   0.568946
     2  N   -0.484706   0.064978
     3  C    0.075088   0.000281
     5  O   -0.474325   0.001596
     6  F   -0.293812  -0.000079
     7  F   -0.302021   0.000174
     8  O   -0.477472   0.002038
     9  N   -0.482904   0.060796
    10  C    0.327181   0.002664
    13  C    0.627685  -0.005334
    14  O   -0.655873   0.158794
    15  F   -0.307247   0.000629
    16  O   -0.645489   0.126634
    17  F   -0.304665   0.000198
    18  C   -0.104689   0.001329
    19  F   -0.306064   0.000277
    20  C    0.625667  -0.003774
    21  C    0.323644   0.003184
    24  F   -0.289576   0.000021
    25  F   -0.291643   0.000138
    26  C    0.098973  -0.000736
    28  F   -0.293226  -0.000010
    29  F   -0.301545   0.001610
    30  F   -0.304166  -0.000076
    31  F   -0.283885  -0.000169
    32  F   -0.288582  -0.000035
    33  C    0.169050   0.000458
    34  C   -0.018983  -0.000293
    36  C    0.009904   0.000070
    38  C    0.007702  -0.000192
    40  C    0.002856   0.000071
    42  C   -0.053581  -0.000251
    44  C    0.085579  -0.000295
    48  C    0.099619  -0.000496
    52  C    0.171987   0.000395
    53  C   -0.060092  -0.000189
    55  C   -0.001741   0.000025
    57  C    0.004118  -0.000149
    59  C   -0.001129   0.000009
    61  C   -0.018339  -0.000229
    63  C    0.151172   0.001158
    65  C    0.897578   0.002435
    66  C    0.905368   0.004058
    67  C    0.113954   0.000529
    69  C    0.905229   0.009108
    70  C    0.916753  -0.000296
 APT charges:
               1
     1  Cu   1.439153
     2  N   -0.928823
     3  C    0.412525
     4  H    0.030472
     5  O   -0.976171
     6  F   -0.623881
     7  F   -0.642027
     8  O   -0.976519
     9  N   -0.923846
    10  C    0.403509
    11  H    0.023398
    12  H   -0.025555
    13  C    1.058845
    14  O   -0.973767
    15  F   -0.681034
    16  O   -1.020448
    17  F   -0.619607
    18  C    0.060323
    19  F   -0.655403
    20  C    1.034708
    21  C    0.405458
    22  H    0.020505
    23  H   -0.027684
    24  F   -0.615238
    25  F   -0.602061
    26  C    0.402917
    27  H    0.038338
    28  F   -0.665079
    29  F   -0.675423
    30  F   -0.641981
    31  F   -0.611504
    32  F   -0.579409
    33  C   -0.048239
    34  C   -0.053446
    35  H    0.092086
    36  C   -0.007740
    37  H    0.029487
    38  C   -0.020235
    39  H    0.028862
    40  C   -0.027820
    41  H    0.027168
    42  C   -0.070321
    43  H    0.043503
    44  C    0.038023
    45  H    0.027612
    46  H    0.022516
    47  H    0.002127
    48  C    0.011398
    49  H    0.017137
    50  H    0.010233
    51  H    0.023637
    52  C   -0.039937
    53  C   -0.069122
    54  H    0.042242
    55  C   -0.030835
    56  H    0.024531
    57  C   -0.018466
    58  H    0.027012
    59  C   -0.017915
    60  H    0.031556
    61  C   -0.036781
    62  H    0.090071
    63  C    0.390769
    64  H    0.038450
    65  C    1.763941
    66  C    1.833400
    67  C    0.501079
    68  H   -0.075102
    69  C    1.834006
    70  C    1.700424
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  Cu   1.439153
     2  N   -0.928823
     3  C    0.442996
     5  O   -0.976171
     6  F   -0.623881
     7  F   -0.642027
     8  O   -0.976519
     9  N   -0.923846
    10  C    0.401352
    13  C    1.058845
    14  O   -0.973767
    15  F   -0.681034
    16  O   -1.020448
    17  F   -0.619607
    18  C    0.060323
    19  F   -0.655403
    20  C    1.034708
    21  C    0.398279
    24  F   -0.615238
    25  F   -0.602061
    26  C    0.441255
    28  F   -0.665079
    29  F   -0.675423
    30  F   -0.641981
    31  F   -0.611504
    32  F   -0.579409
    33  C   -0.048239
    34  C    0.038640
    36  C    0.021748
    38  C    0.008627
    40  C   -0.000652
    42  C   -0.026818
    44  C    0.090277
    48  C    0.062404
    52  C   -0.039937
    53  C   -0.026880
    55  C   -0.006305
    57  C    0.008545
    59  C    0.013641
    61  C    0.053290
    63  C    0.429218
    65  C    1.763941
    66  C    1.833400
    67  C    0.425977
    69  C    1.834006
    70  C    1.700424
 Electronic spatial extent (au):  <R**2>=         162417.7846
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.3397    Y=            -15.1632    Z=             -3.3448  Tot=             15.7030
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -261.1342   YY=           -465.1201   ZZ=           -294.5762
   XY=              9.7599   XZ=             13.1822   YZ=           -138.4045
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             79.1427   YY=           -124.8433   ZZ=             45.7006
   XY=              9.7599   XZ=             13.1822   YZ=           -138.4045
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -399.7218  YYY=          -7790.3034  ZZZ=          -6061.4441  XYY=           -102.3175
  XXY=          -1956.6136  XXZ=          -1975.6479  XZZ=            -51.6762  YZZ=          -3002.0542
  YYZ=          -3675.8618  XYZ=             67.2044
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6182.1207 YYYY=        -111137.6297 ZZZZ=         -98458.4569 XXXY=          -2810.1127
 XXXZ=          -3019.6061 YYYX=          -2699.1067 YYYZ=         -60005.4344 ZZZX=          -2168.6477
 ZZZY=         -50516.7287 XXYY=         -17157.6413 XXZZ=         -17497.9847 YYZZ=         -45045.1957
 XXYZ=         -14818.1666 YYXZ=           -615.4986 ZZXY=           -386.2890
 N-N= 7.602219276752D+03 E-N=-2.193013345620D+04  KE= 2.763678820070D+03
  Exact polarizability: 390.609 -25.094 465.529  37.436  20.621 382.246
 Approx polarizability: 468.175 -29.294 555.080  48.347  25.327 414.483
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Cu(63)             0.00000      -0.00346      -0.00123      -0.00115
     2  N(14)              0.09857      31.84832      11.36427      10.62346
     3  C(13)              0.00214       2.40057       0.85658       0.80074
     4  H(1)               0.00018       0.82090       0.29292       0.27382
     5  O(17)              0.00234      -1.41953      -0.50653      -0.47351
     6  F(19)             -0.00008      -0.32669      -0.11657      -0.10897
     7  F(19)             -0.00004      -0.18028      -0.06433      -0.06013
     8  O(17)              0.00225      -1.36640      -0.48757      -0.45578
     9  N(14)              0.09227      29.81429      10.63848       9.94498
    10  C(13)              0.00182       2.04146       0.72844       0.68096
    11  H(1)               0.00005       0.23607       0.08424       0.07874
    12  H(1)              -0.00005      -0.23035      -0.08219      -0.07684
    13  C(13)              0.00371       4.16886       1.48755       1.39058
    14  O(17)              0.06861     -41.59089     -14.84066     -13.87323
    15  F(19)              0.00057       2.39042       0.85296       0.79736
    16  O(17)              0.07107     -43.08537     -15.37393     -14.37173
    17  F(19)              0.00000      -0.00923      -0.00329      -0.00308
    18  C(13)              0.00015       0.16649       0.05941       0.05553
    19  F(19)              0.00014       0.60894       0.21728       0.20312
    20  C(13)              0.00472       5.30969       1.89463       1.77112
    21  C(13)              0.00231       2.60097       0.92809       0.86759
    22  H(1)               0.00011       0.47697       0.17020       0.15910
    23  H(1)              -0.00007      -0.30130      -0.10751      -0.10050
    24  F(19)             -0.00020      -0.82229      -0.29341      -0.27428
    25  F(19)             -0.00006      -0.23306      -0.08316      -0.07774
    26  C(13)              0.00253       2.84902       1.01660       0.95033
    27  H(1)               0.00036       1.61973       0.57796       0.54028
    28  F(19)             -0.00009      -0.37987      -0.13555      -0.12671
    29  F(19)              0.00183       7.70689       2.75001       2.57074
    30  F(19)             -0.00026      -1.09742      -0.39159      -0.36606
    31  F(19)             -0.00116      -4.86573      -1.73621      -1.62303
    32  F(19)             -0.00005      -0.19822      -0.07073      -0.06612
    33  C(13)              0.00010       0.11016       0.03931       0.03674
    34  C(13)             -0.00008      -0.09054      -0.03231      -0.03020
    35  H(1)               0.00000       0.01071       0.00382       0.00357
    36  C(13)              0.00001       0.01084       0.00387       0.00362
    37  H(1)               0.00000      -0.00480      -0.00171      -0.00160
    38  C(13)             -0.00003      -0.03393      -0.01211      -0.01132
    39  H(1)               0.00000       0.01236       0.00441       0.00412
    40  C(13)              0.00002       0.01822       0.00650       0.00608
    41  H(1)               0.00000      -0.00187      -0.00067      -0.00062
    42  C(13)             -0.00004      -0.05020      -0.01791      -0.01674
    43  H(1)               0.00000       0.00973       0.00347       0.00325
    44  C(13)             -0.00025      -0.28207      -0.10065      -0.09409
    45  H(1)               0.00002       0.10972       0.03915       0.03660
    46  H(1)               0.00000       0.00621       0.00222       0.00207
    47  H(1)               0.00001       0.02532       0.00903       0.00844
    48  C(13)             -0.00044      -0.49066      -0.17508      -0.16367
    49  H(1)              -0.00001      -0.03200      -0.01142      -0.01067
    50  H(1)               0.00000       0.01604       0.00572       0.00535
    51  H(1)               0.00003       0.14797       0.05280       0.04936
    52  C(13)              0.00008       0.09503       0.03391       0.03170
    53  C(13)             -0.00004      -0.04582      -0.01635      -0.01528
    54  H(1)               0.00000       0.01029       0.00367       0.00343
    55  C(13)              0.00000       0.00503       0.00179       0.00168
    56  H(1)               0.00000       0.00310       0.00111       0.00103
    57  C(13)             -0.00002      -0.02740      -0.00978      -0.00914
    58  H(1)               0.00000       0.00912       0.00325       0.00304
    59  C(13)              0.00000       0.00531       0.00189       0.00177
    60  H(1)               0.00000      -0.00077      -0.00028      -0.00026
    61  C(13)             -0.00004      -0.04849      -0.01730      -0.01617
    62  H(1)               0.00000       0.01073       0.00383       0.00358
    63  C(13)             -0.00253      -2.84303      -1.01446      -0.94833
    64  H(1)               0.00519      23.18879       8.27433       7.73495
    65  C(13)              0.00313       3.51590       1.25456       1.17278
    66  C(13)              0.00552       6.20987       2.21584       2.07139
    67  C(13)             -0.00215      -2.41723      -0.86253      -0.80630
    68  H(1)               0.00211       9.40917       3.35743       3.13856
    69  C(13)              0.01132      12.72129       4.53927       4.24336
    70  C(13)             -0.00071      -0.79618      -0.28410      -0.26558
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.375520      1.490116     -1.114596
     2   Atom       -0.026294     -0.008062      0.034356
     3   Atom       -0.004112     -0.004700      0.008811
     4   Atom        0.000223     -0.002764      0.002540
     5   Atom       -0.013694      0.014776     -0.001082
     6   Atom       -0.002170      0.000802      0.001369
     7   Atom       -0.001840      0.001592      0.000248
     8   Atom       -0.008811      0.020824     -0.012013
     9   Atom       -0.043248      0.057607     -0.014359
    10   Atom       -0.001278      0.000561      0.000717
    11   Atom       -0.000909     -0.000548      0.001457
    12   Atom        0.000584     -0.000674      0.000090
    13   Atom       -0.012691      0.016273     -0.003582
    14   Atom        0.443914     -0.278824     -0.165090
    15   Atom       -0.004118      0.004682     -0.000564
    16   Atom       -0.182399      0.382546     -0.200147
    17   Atom        0.001714      0.001262     -0.002976
    18   Atom       -0.002660      0.004974     -0.002313
    19   Atom       -0.001563      0.000707      0.000857
    20   Atom       -0.011110      0.015402     -0.004292
    21   Atom       -0.002000      0.003913     -0.001913
    22   Atom       -0.000973      0.000399      0.000574
    23   Atom        0.000366      0.000587     -0.000953
    24   Atom        0.002227     -0.001572     -0.000654
    25   Atom        0.000134     -0.000427      0.000292
    26   Atom       -0.003401     -0.001337      0.004738
    27   Atom        0.001534     -0.001232     -0.000303
    28   Atom        0.000486      0.000531     -0.001017
    29   Atom        0.009016     -0.003020     -0.005996
    30   Atom        0.001610     -0.000123     -0.001487
    31   Atom        0.001387     -0.002919      0.001532
    32   Atom       -0.000553      0.000599     -0.000045
    33   Atom       -0.003183     -0.002994      0.006177
    34   Atom       -0.002239     -0.001548      0.003788
    35   Atom       -0.002495     -0.001137      0.003632
    36   Atom       -0.001008     -0.000853      0.001862
    37   Atom       -0.000728     -0.000284      0.001012
    38   Atom       -0.000444     -0.000736      0.001180
    39   Atom       -0.000194     -0.000509      0.000703
    40   Atom       -0.000533     -0.001025      0.001558
    41   Atom       -0.000219     -0.000606      0.000825
    42   Atom       -0.001352     -0.001415      0.002768
    43   Atom       -0.001261     -0.000637      0.001898
    44   Atom       -0.001042      0.001909     -0.000868
    45   Atom       -0.000826      0.001603     -0.000777
    46   Atom       -0.000832      0.001388     -0.000555
    47   Atom       -0.001036      0.001771     -0.000735
    48   Atom       -0.000825      0.002093     -0.001267
    49   Atom       -0.000674      0.001529     -0.000855
    50   Atom       -0.000020      0.001524     -0.001503
    51   Atom       -0.000344      0.001290     -0.000946
    52   Atom       -0.002983     -0.001941      0.004924
    53   Atom       -0.001472     -0.000787      0.002259
    54   Atom       -0.001236      0.000145      0.001092
    55   Atom       -0.000698     -0.000756      0.001454
    56   Atom       -0.000331     -0.000444      0.000774
    57   Atom       -0.000689     -0.000767      0.001456
    58   Atom       -0.000386     -0.000522      0.000908
    59   Atom       -0.001138     -0.001099      0.002236
    60   Atom       -0.000825     -0.000685      0.001510
    61   Atom       -0.002030     -0.002041      0.004071
    62   Atom       -0.001873     -0.002388      0.004261
    63   Atom       -0.003041      0.013219     -0.010178
    64   Atom       -0.003544      0.010245     -0.006701
    65   Atom        0.000956     -0.000683     -0.000274
    66   Atom       -0.005155      0.001146      0.004009
    67   Atom        0.016237     -0.006673     -0.009565
    68   Atom        0.009285     -0.003731     -0.005553
    69   Atom       -0.002673      0.002724     -0.000051
    70   Atom        0.002507     -0.001544     -0.000963
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.134097     -2.323073      0.402562
     2   Atom       -0.044172     -0.048662      0.085932
     3   Atom       -0.000415     -0.005927      0.000862
     4   Atom        0.000635     -0.005872      0.000101
     5   Atom       -0.008332     -0.011030      0.013552
     6   Atom       -0.000235     -0.000690      0.003713
     7   Atom       -0.001694     -0.001553     -0.000073
     8   Atom        0.012268     -0.007215     -0.003599
     9   Atom        0.046524     -0.020053     -0.081514
    10   Atom       -0.002689     -0.003007      0.003308
    11   Atom       -0.000496     -0.000797      0.001157
    12   Atom       -0.000987     -0.001622      0.001078
    13   Atom       -0.002593     -0.007139      0.001602
    14   Atom       -0.154624     -0.333877      0.072390
    15   Atom        0.000185      0.000382      0.005998
    16   Atom        0.214183     -0.065902     -0.188691
    17   Atom       -0.000579      0.000661      0.000017
    18   Atom       -0.000994     -0.001262      0.000626
    19   Atom       -0.002280      0.001521     -0.002869
    20   Atom        0.000316     -0.006269      0.003818
    21   Atom        0.002847     -0.001705     -0.002895
    22   Atom        0.000706     -0.000655     -0.001455
    23   Atom        0.001708     -0.000846     -0.001032
    24   Atom       -0.003912      0.003813     -0.002645
    25   Atom        0.001676      0.001753     -0.001727
    26   Atom        0.002441     -0.005007     -0.005369
    27   Atom        0.002136     -0.005713     -0.002600
    28   Atom        0.000681     -0.001356     -0.002516
    29   Atom        0.010903     -0.007948     -0.004433
    30   Atom        0.000562      0.000856      0.000182
    31   Atom        0.001713      0.004196      0.000941
    32   Atom        0.002371      0.001873      0.002573
    33   Atom       -0.000164      0.000095      0.000035
    34   Atom       -0.000059      0.000448     -0.001746
    35   Atom        0.000524     -0.000815     -0.002701
    36   Atom       -0.000295      0.000782     -0.001061
    37   Atom       -0.000303      0.000531     -0.001071
    38   Atom       -0.000148      0.001082     -0.000346
    39   Atom       -0.000141      0.000688     -0.000257
    40   Atom        0.000114      0.001084      0.000315
    41   Atom        0.000197      0.000829      0.000376
    42   Atom        0.000295      0.001374      0.001154
    43   Atom        0.000477      0.000895      0.001921
    44   Atom        0.000119     -0.000163      0.000561
    45   Atom        0.000225     -0.000025      0.000251
    46   Atom       -0.000126     -0.000093      0.000749
    47   Atom        0.000857      0.000236      0.001200
    48   Atom       -0.001272     -0.000256     -0.000179
    49   Atom       -0.000844      0.000140     -0.000533
    50   Atom       -0.002463      0.000607     -0.001105
    51   Atom       -0.001188     -0.000084      0.000090
    52   Atom        0.000198     -0.000783     -0.002313
    53   Atom       -0.000476      0.000959     -0.001766
    54   Atom       -0.000640      0.000874     -0.002156
    55   Atom       -0.000223      0.000788     -0.000700
    56   Atom       -0.000247      0.000668     -0.000543
    57   Atom       -0.000090      0.000666     -0.000033
    58   Atom        0.000004      0.000446      0.000031
    59   Atom       -0.000011      0.000196      0.000277
    60   Atom       -0.000001      0.000038      0.000588
    61   Atom       -0.000177     -0.000651     -0.000122
    62   Atom       -0.000363     -0.002197      0.000390
    63   Atom       -0.008461     -0.003048     -0.000194
    64   Atom       -0.001554     -0.002506     -0.000560
    65   Atom       -0.004451      0.004312     -0.001901
    66   Atom       -0.001664     -0.000701      0.007019
    67   Atom        0.006775      0.004341      0.000253
    68   Atom        0.000264     -0.000581     -0.000351
    69   Atom        0.007101     -0.005279     -0.009515
    70   Atom        0.003341      0.004323      0.001798
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -3.1308  -443.270  -158.170  -147.859  0.6447 -0.0849  0.7597
     1 Cu(63) Bbb     1.4012   198.389    70.790    66.175  0.5091  0.7891 -0.3438
              Bcc     1.7296   244.881    87.380    81.684 -0.5703  0.6084  0.5519

              Baa    -0.0762    -2.941    -1.049    -0.981  0.1814  0.8136 -0.5523
     2 N(14)  Bbb    -0.0530    -2.046    -0.730    -0.682  0.9034  0.0840  0.4204
              Bcc     0.1293     4.986     1.779     1.663 -0.3885  0.5753  0.7198

              Baa    -0.0064    -0.862    -0.307    -0.287  0.9319  0.0446  0.3601
     3 C(13)  Bbb    -0.0048    -0.638    -0.228    -0.213 -0.0199  0.9972 -0.0720
              Bcc     0.0112     1.500     0.535     0.500 -0.3623  0.0600  0.9301

              Baa    -0.0048    -2.539    -0.906    -0.847  0.7486 -0.2689  0.6060
     4 H(1)   Bbb    -0.0026    -1.397    -0.499    -0.466  0.1879  0.9626  0.1950
              Bcc     0.0074     3.936     1.405     1.313 -0.6358 -0.0321  0.7712

              Baa    -0.0201     1.454     0.519     0.485  0.8699  0.0163  0.4929
     5 O(17)  Bbb    -0.0065     0.473     0.169     0.158 -0.3868 -0.5977  0.7023
              Bcc     0.0266    -1.928    -0.688    -0.643 -0.3060  0.8016  0.5136

              Baa    -0.0028    -1.403    -0.501    -0.468  0.4641 -0.6215  0.6312
     6 F(19)  Bbb    -0.0021    -1.043    -0.372    -0.348  0.8808  0.3995 -0.2542
              Bcc     0.0049     2.447     0.873     0.816 -0.0942  0.6739  0.7328

              Baa    -0.0032    -1.593    -0.568    -0.531  0.8623  0.3127  0.3984
     7 F(19)  Bbb     0.0007     0.367     0.131     0.122 -0.2510 -0.4194  0.8724
              Bcc     0.0024     1.226     0.438     0.409 -0.4399  0.8523  0.2831

              Baa    -0.0186     1.345     0.480     0.449  0.7066 -0.1570  0.6900
     8 O(17)  Bbb    -0.0076     0.548     0.195     0.183 -0.6120  0.3541  0.7072
              Bcc     0.0262    -1.892    -0.675    -0.631  0.3553  0.9220 -0.1541

              Baa    -0.0723    -2.788    -0.995    -0.930 -0.4831  0.5830  0.6532
     9 N(14)  Bbb    -0.0533    -2.054    -0.733    -0.685  0.8281  0.0621  0.5571
              Bcc     0.1255     4.841     1.728     1.615  0.2842  0.8101 -0.5128

              Baa    -0.0035    -0.469    -0.167    -0.157  0.8643  0.1947  0.4638
    10 C(13)  Bbb    -0.0026    -0.354    -0.126    -0.118  0.1579  0.7705 -0.6176
              Bcc     0.0061     0.824     0.294     0.275 -0.4776  0.6070  0.6352

              Baa    -0.0013    -0.670    -0.239    -0.224  0.8085  0.5883 -0.0134
    11 H(1)   Bbb    -0.0010    -0.535    -0.191    -0.179 -0.5163  0.6983 -0.4957
              Bcc     0.0023     1.205     0.430     0.402 -0.2823  0.4078  0.8684

              Baa    -0.0015    -0.784    -0.280    -0.262  0.2433 -0.6608  0.7100
    12 H(1)   Bbb    -0.0011    -0.613    -0.219    -0.205  0.6897  0.6326  0.3524
              Bcc     0.0026     1.397     0.499     0.466  0.6820 -0.4040 -0.6097

              Baa    -0.0167    -2.238    -0.798    -0.746  0.8794  0.0462  0.4739
    13 C(13)  Bbb    -0.0001    -0.013    -0.005    -0.004 -0.4619 -0.1586  0.8726
              Bcc     0.0168     2.250     0.803     0.751 -0.1154  0.9863  0.1181

              Baa    -0.3156    22.834     8.148     7.617  0.2018 -0.6294  0.7505
    14 O(17)  Bbb    -0.3080    22.287     7.953     7.434  0.3896  0.7546  0.5280
              Bcc     0.6236   -45.122   -16.101   -15.051  0.8986 -0.1859 -0.3975

              Baa    -0.0046    -2.305    -0.823    -0.769 -0.4265 -0.4852  0.7633
    15 F(19)  Bbb    -0.0040    -2.022    -0.721    -0.674  0.9040 -0.2554  0.3428
              Bcc     0.0086     4.327     1.544     1.443  0.0286  0.8363  0.5476

              Baa    -0.2578    18.655     6.657     6.223  0.5941  0.0380  0.8035
    16 O(17)  Bbb    -0.2529    18.303     6.531     6.105  0.7432 -0.4079 -0.5302
              Bcc     0.5108   -36.958   -13.187   -12.328  0.3076  0.9122 -0.2706

              Baa    -0.0031    -1.542    -0.550    -0.514 -0.1395 -0.0225  0.9900
    17 F(19)  Bbb     0.0009     0.453     0.162     0.151  0.5266  0.8450  0.0934
              Bcc     0.0022     1.088     0.388     0.363  0.8386 -0.5344  0.1060

              Baa    -0.0038    -0.507    -0.181    -0.169  0.7647  0.0408  0.6430
    18 C(13)  Bbb    -0.0014    -0.189    -0.067    -0.063 -0.6285 -0.1723  0.7585
              Bcc     0.0052     0.696     0.248     0.232 -0.1418  0.9842  0.1061

              Baa    -0.0030    -1.507    -0.538    -0.503  0.8020  0.5853  0.1191
    19 F(19)  Bbb    -0.0018    -0.899    -0.321    -0.300 -0.4516  0.4637  0.7623
              Bcc     0.0048     2.406     0.859     0.803 -0.3910  0.6651 -0.6362

              Baa    -0.0150    -2.013    -0.718    -0.672  0.8488 -0.0745  0.5234
    20 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051 -0.5276 -0.1815  0.8299
              Bcc     0.0161     2.166     0.773     0.723 -0.0331  0.9806  0.1934

              Baa    -0.0037    -0.491    -0.175    -0.164  0.7216 -0.0066  0.6923
    21 C(13)  Bbb    -0.0027    -0.367    -0.131    -0.122 -0.5883  0.5214  0.6182
              Bcc     0.0064     0.858     0.306     0.286  0.3650  0.8533 -0.3723

              Baa    -0.0013    -0.680    -0.243    -0.227  0.9386 -0.3387  0.0660
    22 H(1)   Bbb    -0.0010    -0.511    -0.182    -0.171  0.1912  0.6697  0.7176
              Bcc     0.0022     1.191     0.425     0.397 -0.2873 -0.6609  0.6933

              Baa    -0.0015    -0.785    -0.280    -0.262 -0.0235  0.4638  0.8857
    23 H(1)   Bbb    -0.0012    -0.644    -0.230    -0.215  0.7710 -0.5555  0.3113
              Bcc     0.0027     1.428     0.510     0.476  0.6363  0.6902 -0.3446

              Baa    -0.0041    -2.045    -0.730    -0.682  0.4149  0.8828  0.2204
    24 F(19)  Bbb    -0.0033    -1.651    -0.589    -0.551 -0.5453  0.0472  0.8369
              Bcc     0.0074     3.696     1.319     1.233  0.7284 -0.4674  0.5009

              Baa    -0.0035    -1.734    -0.619    -0.578 -0.5586  0.6223  0.5483
    25 F(19)  Bbb     0.0015     0.741     0.264     0.247  0.5440  0.7740 -0.3241
              Bcc     0.0020     0.994     0.355     0.331  0.6261 -0.1173  0.7709

              Baa    -0.0058    -0.777    -0.277    -0.259  0.8897  0.0583  0.4528
    26 C(13)  Bbb    -0.0044    -0.585    -0.209    -0.195 -0.2537  0.8877  0.3842
              Bcc     0.0101     1.362     0.486     0.454 -0.3796 -0.4568  0.8045

              Baa    -0.0053    -2.819    -1.006    -0.940  0.5958  0.1870  0.7810
    27 H(1)   Bbb    -0.0024    -1.258    -0.449    -0.420 -0.3897  0.9177  0.0776
              Bcc     0.0076     4.077     1.455     1.360  0.7022  0.3506 -0.6197

              Baa    -0.0030    -1.519    -0.542    -0.507  0.2112  0.5374  0.8165
    28 F(19)  Bbb    -0.0001    -0.043    -0.015    -0.014  0.8577 -0.5025  0.1089
              Bcc     0.0031     1.562     0.557     0.521  0.4688  0.6772 -0.5670

              Baa    -0.0096    -4.828    -1.723    -1.610 -0.5828  0.5839 -0.5652
    29 F(19)  Bbb    -0.0092    -4.610    -1.645    -1.538 -0.0672  0.6585  0.7496
              Bcc     0.0188     9.437     3.367     3.148  0.8098  0.4748 -0.3446

              Baa    -0.0017    -0.858    -0.306    -0.286 -0.2458 -0.0240  0.9690
    30 F(19)  Bbb    -0.0003    -0.144    -0.051    -0.048 -0.2658  0.9630 -0.0436
              Bcc     0.0020     1.002     0.358     0.334  0.9321  0.2683  0.2431

              Baa    -0.0036    -1.830    -0.653    -0.610 -0.4886  0.8378  0.2438
    31 F(19)  Bbb    -0.0024    -1.207    -0.431    -0.403 -0.5270 -0.5061  0.6828
              Bcc     0.0060     3.038     1.084     1.013  0.6954  0.2051  0.6888

              Baa    -0.0025    -1.234    -0.440    -0.412 -0.6079  0.7316 -0.3085
    32 F(19)  Bbb    -0.0022    -1.091    -0.389    -0.364 -0.6140 -0.1868  0.7669
              Bcc     0.0046     2.324     0.829     0.775  0.5035  0.6556  0.5628

              Baa    -0.0033    -0.440    -0.157    -0.147  0.8658  0.5003 -0.0105
    33 C(13)  Bbb    -0.0029    -0.389    -0.139    -0.130 -0.5003  0.8659  0.0019
              Bcc     0.0062     0.829     0.296     0.277  0.0101  0.0036  0.9999

              Baa    -0.0023    -0.308    -0.110    -0.103  0.9507 -0.2723 -0.1482
    34 C(13)  Bbb    -0.0020    -0.275    -0.098    -0.092  0.3025  0.9193  0.2518
              Bcc     0.0043     0.582     0.208     0.194  0.0677 -0.2843  0.9564

              Baa    -0.0027    -1.430    -0.510    -0.477  0.9093 -0.4120 -0.0589
    35 H(1)   Bbb    -0.0023    -1.223    -0.437    -0.408  0.3963  0.8137  0.4253
              Bcc     0.0050     2.653     0.947     0.885 -0.1273 -0.4101  0.9031

              Baa    -0.0012    -0.166    -0.059    -0.055  0.6340  0.7665  0.1024
    36 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053  0.7364 -0.5580 -0.3825
              Bcc     0.0024     0.326     0.116     0.109  0.2361 -0.3179  0.9183

              Baa    -0.0009    -0.474    -0.169    -0.158  0.2944  0.8655  0.4053
    37 H(1)   Bbb    -0.0009    -0.468    -0.167    -0.156  0.9255 -0.1525 -0.3466
              Bcc     0.0018     0.942     0.336     0.314  0.2382 -0.4772  0.8459

              Baa    -0.0010    -0.132    -0.047    -0.044  0.8818 -0.1122 -0.4581
    38 C(13)  Bbb    -0.0008    -0.106    -0.038    -0.035  0.1671  0.9826  0.0811
              Bcc     0.0018     0.238     0.085     0.080  0.4410 -0.1480  0.8852

              Baa    -0.0006    -0.303    -0.108    -0.101  0.8728  0.2416 -0.4241
    39 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100 -0.1344  0.9543  0.2669
              Bcc     0.0011     0.602     0.215     0.201  0.4692 -0.1759  0.8654

              Baa    -0.0011    -0.143    -0.051    -0.048  0.1836  0.9642 -0.1914
    40 C(13)  Bbb    -0.0010    -0.133    -0.047    -0.044  0.9031 -0.2424 -0.3544
              Bcc     0.0021     0.276     0.098     0.092  0.3881  0.1078  0.9153

              Baa    -0.0007    -0.374    -0.133    -0.125  0.2133  0.9153 -0.3416
    41 H(1)   Bbb    -0.0007    -0.359    -0.128    -0.120  0.8556 -0.3438 -0.3869
              Bcc     0.0014     0.733     0.261     0.244  0.4716  0.2098  0.8565

              Baa    -0.0018    -0.241    -0.086    -0.080  0.8040  0.4721 -0.3614
    42 C(13)  Bbb    -0.0017    -0.225    -0.080    -0.075 -0.5248  0.8492 -0.0583
              Bcc     0.0035     0.466     0.166     0.155  0.2794  0.2366  0.9306

              Baa    -0.0017    -0.891    -0.318    -0.297  0.0196  0.8783 -0.4777
    43 H(1)   Bbb    -0.0015    -0.797    -0.284    -0.266  0.9745 -0.1235 -0.1871
              Bcc     0.0032     1.688     0.602     0.563  0.2234  0.4619  0.8584

              Baa    -0.0012    -0.160    -0.057    -0.054  0.7681 -0.1422  0.6244
    44 C(13)  Bbb    -0.0008    -0.111    -0.039    -0.037 -0.6398 -0.1279  0.7579
              Bcc     0.0020     0.271     0.097     0.090  0.0279  0.9815  0.1892

              Baa    -0.0009    -0.468    -0.167    -0.156  0.8345 -0.1297  0.5355
    45 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.137 -0.5437 -0.0370  0.8384
              Bcc     0.0016     0.880     0.314     0.293  0.0890  0.9909  0.1014

              Baa    -0.0009    -0.467    -0.167    -0.156  0.8086 -0.1440  0.5705
    46 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.5853 -0.2953  0.7551
              Bcc     0.0017     0.881     0.314     0.294 -0.0598  0.9445  0.3231

              Baa    -0.0013    -0.713    -0.254    -0.238  0.7542 -0.4070  0.5153
    47 H(1)   Bbb    -0.0011    -0.607    -0.217    -0.203 -0.6096 -0.1422  0.7799
              Bcc     0.0025     1.321     0.471     0.441  0.2441  0.9023  0.3553

              Baa    -0.0016    -0.213    -0.076    -0.071  0.6754  0.2668  0.6875
    48 C(13)  Bbb    -0.0010    -0.132    -0.047    -0.044 -0.6495 -0.2264  0.7259
              Bcc     0.0026     0.345     0.123     0.115 -0.3493  0.9368 -0.0204

              Baa    -0.0010    -0.533    -0.190    -0.178  0.6061  0.3526  0.7129
    49 H(1)   Bbb    -0.0009    -0.493    -0.176    -0.164  0.7314  0.1052 -0.6738
              Bcc     0.0019     1.027     0.366     0.342 -0.3126  0.9299 -0.1941

              Baa    -0.0020    -1.056    -0.377    -0.352  0.4970  0.5589  0.6639
    50 H(1)   Bbb    -0.0017    -0.885    -0.316    -0.295 -0.6548 -0.2605  0.7095
              Bcc     0.0036     1.940     0.692     0.647 -0.5694  0.7873 -0.2365

              Baa    -0.0010    -0.530    -0.189    -0.177  0.7148  0.3479  0.6066
    51 H(1)   Bbb    -0.0009    -0.494    -0.176    -0.165 -0.5218 -0.3121  0.7939
              Bcc     0.0019     1.024     0.365     0.342 -0.4655  0.8841  0.0415

              Baa    -0.0031    -0.411    -0.147    -0.137  0.9912  0.0637  0.1156
    52 C(13)  Bbb    -0.0026    -0.355    -0.127    -0.118 -0.0943  0.9548  0.2820
              Bcc     0.0057     0.766     0.273     0.255 -0.0924 -0.2905  0.9524

              Baa    -0.0017    -0.231    -0.082    -0.077  0.9439  0.3189 -0.0859
    53 C(13)  Bbb    -0.0016    -0.213    -0.076    -0.071 -0.2477  0.8556  0.4545
              Bcc     0.0033     0.444     0.158     0.148  0.2184 -0.4077  0.8866

              Baa    -0.0016    -0.860    -0.307    -0.287 -0.4034  0.6472  0.6468
    54 H(1)   Bbb    -0.0015    -0.792    -0.283    -0.264  0.8824  0.4624  0.0876
              Bcc     0.0031     1.652     0.590     0.551  0.2424 -0.6061  0.7576

              Baa    -0.0010    -0.129    -0.046    -0.043 -0.5371  0.7472  0.3915
    55 C(13)  Bbb    -0.0010    -0.128    -0.046    -0.043  0.7887  0.6094 -0.0811
              Bcc     0.0019     0.257     0.092     0.086  0.2992 -0.2652  0.9166

              Baa    -0.0007    -0.349    -0.125    -0.116 -0.4465  0.7469  0.4928
    56 H(1)   Bbb    -0.0006    -0.341    -0.122    -0.114  0.7996  0.5802 -0.1548
              Bcc     0.0013     0.690     0.246     0.230  0.4016 -0.3249  0.8563

              Baa    -0.0009    -0.123    -0.044    -0.041  0.8572  0.4588 -0.2342
    57 C(13)  Bbb    -0.0007    -0.098    -0.035    -0.033 -0.4355  0.8883  0.1462
              Bcc     0.0016     0.221     0.079     0.074  0.2750 -0.0233  0.9611

              Baa    -0.0005    -0.282    -0.101    -0.094  0.7323  0.6370 -0.2409
    58 H(1)   Bbb    -0.0005    -0.276    -0.099    -0.092 -0.6127  0.7706  0.1753
              Bcc     0.0010     0.559     0.199     0.186  0.2973  0.0192  0.9546

              Baa    -0.0012    -0.156    -0.056    -0.052  0.8516  0.5162 -0.0910
    59 C(13)  Bbb    -0.0011    -0.148    -0.053    -0.049 -0.5211  0.8525 -0.0402
              Bcc     0.0023     0.305     0.109     0.102  0.0569  0.0817  0.9950

              Baa    -0.0008    -0.448    -0.160    -0.150  0.5812  0.7872 -0.2064
    60 H(1)   Bbb    -0.0008    -0.437    -0.156    -0.146  0.8136 -0.5666  0.1301
              Bcc     0.0017     0.885     0.316     0.295  0.0145  0.2435  0.9698

              Baa    -0.0023    -0.303    -0.108    -0.101  0.7516  0.6535  0.0899
    61 C(13)  Bbb    -0.0019    -0.252    -0.090    -0.084 -0.6513  0.7568 -0.0557
              Bcc     0.0041     0.556     0.198     0.185 -0.1044 -0.0167  0.9944

              Baa    -0.0027    -1.461    -0.521    -0.487  0.7884  0.5762  0.2154
    62 H(1)   Bbb    -0.0023    -1.206    -0.430    -0.402 -0.5330  0.8147 -0.2283
              Bcc     0.0050     2.667     0.952     0.890 -0.3070  0.0652  0.9495

              Baa    -0.0118    -1.586    -0.566    -0.529  0.4595  0.1621  0.8733
    63 C(13)  Bbb    -0.0050    -0.677    -0.242    -0.226  0.7951  0.3632 -0.4858
              Bcc     0.0169     2.263     0.807     0.755 -0.3959  0.9175  0.0380

              Baa    -0.0082    -4.359    -1.555    -1.454  0.4929  0.0680  0.8674
    64 H(1)   Bbb    -0.0023    -1.202    -0.429    -0.401  0.8634  0.0851 -0.4973
              Bcc     0.0104     5.561     1.984     1.855 -0.1076  0.9941 -0.0167

              Baa    -0.0050    -0.675    -0.241    -0.225  0.7176  0.5459 -0.4325
    65 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106 -0.0634  0.6696  0.7400
              Bcc     0.0074     0.992     0.354     0.331  0.6936 -0.5037  0.5151

              Baa    -0.0059    -0.788    -0.281    -0.263  0.8327  0.4776 -0.2802
    66 C(13)  Bbb    -0.0040    -0.542    -0.193    -0.181 -0.5435  0.6085 -0.5782
              Bcc     0.0099     1.330     0.475     0.444 -0.1056  0.6337  0.7663

              Baa    -0.0106    -1.421    -0.507    -0.474 -0.2346  0.3472  0.9080
    67 C(13)  Bbb    -0.0081    -1.093    -0.390    -0.364 -0.1810  0.9021 -0.3917
              Bcc     0.0187     2.514     0.897     0.838  0.9551  0.2562  0.1488

              Baa    -0.0056    -3.008    -1.073    -1.003  0.0352  0.1761  0.9837
    68 H(1)   Bbb    -0.0037    -1.961    -0.700    -0.654 -0.0279  0.9841 -0.1751
              Bcc     0.0093     4.969     1.773     1.658  0.9990  0.0213 -0.0395

              Baa    -0.0085    -1.142    -0.407    -0.381 -0.3306  0.7229  0.6067
    69 C(13)  Bbb    -0.0068    -0.910    -0.325    -0.304  0.8343 -0.0767  0.5460
              Bcc     0.0153     2.052     0.732     0.684  0.4412  0.6867 -0.5777

              Baa    -0.0040    -0.541    -0.193    -0.181 -0.6352  0.3581  0.6844
    70 C(13)  Bbb    -0.0031    -0.409    -0.146    -0.137 -0.0951  0.8431 -0.5294
              Bcc     0.0071     0.951     0.339     0.317  0.7665  0.4013  0.5014


 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jun  6 01:20:37 2020, MaxMem=  2684354560 cpu:        25.4

## Split Here ##
 (Enter /This/is/some/path/to/Gaussian/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues -- -482.86575-482.86344-482.86040 -62.51853 -62.51622
 Alpha  occ. eigenvalues --  -62.51314 -56.33889 -56.33657 -56.33516 -56.33478
 Alpha  occ. eigenvalues --  -56.33348 -56.33287 -56.33246 -56.32986 -56.32937
 Alpha  occ. eigenvalues --  -24.58905 -24.58451 -24.57296 -24.56221 -14.45477
 Alpha  occ. eigenvalues --  -10.28319 -10.28086 -10.28060 -10.27858 -10.27838
 Alpha  occ. eigenvalues --  -10.27820 -10.24221 -10.23992 -10.23698 -10.23641
 Alpha  occ. eigenvalues --  -10.23635 -10.23403 -10.23315 -10.23050 -10.22947
 Alpha  occ. eigenvalues --  -10.22769 -10.22704 -10.22427  -8.72828  -8.72597
 Alpha  occ. eigenvalues --   -8.72290  -6.80021  -6.55975  -6.55740  -6.55428
 Alpha  occ. eigenvalues --   -6.54708  -6.54613  -6.54484  -6.54380  -6.54190
 Alpha  occ. eigenvalues --   -6.54065  -2.67071  -2.66837  -2.66720  -2.66651
 Alpha  occ. eigenvalues --   -2.66528  -2.66491  -2.66416  -2.66189  -2.66099
 Alpha  occ. eigenvalues --   -2.65639  -2.65638  -2.65412  -2.65411  -2.65107
 Alpha  occ. eigenvalues --   -2.65106  -1.14416  -1.09717  -1.08842  -1.07732
 Alpha  occ. eigenvalues --   -1.06206  -0.92948  -0.92611  -0.91347  -0.85949
 Alpha  occ. eigenvalues --   -0.85708  -0.83578  -0.81464  -0.81097  -0.80661
 Alpha  occ. eigenvalues --   -0.78416  -0.78231  -0.74082  -0.68606  -0.68540
 Alpha  occ. eigenvalues --   -0.67030  -0.65778  -0.65653  -0.62524  -0.59940
 Alpha  occ. eigenvalues --   -0.59696  -0.54286  -0.53572  -0.52514  -0.52507
 Alpha  occ. eigenvalues --   -0.51390  -0.51210  -0.50344  -0.49649  -0.48696
 Alpha  occ. eigenvalues --   -0.48668  -0.48509  -0.48184  -0.47915  -0.45321
 Alpha  occ. eigenvalues --   -0.44703  -0.44354  -0.44110  -0.43944  -0.43412
 Alpha  occ. eigenvalues --   -0.42172  -0.41863  -0.41348  -0.41171  -0.40459
 Alpha  occ. eigenvalues --   -0.40353  -0.39727  -0.36569  -0.36215  -0.35985
 Alpha  occ. eigenvalues --   -0.35948  -0.33894  -0.33720  -0.33453  -0.33098
 Alpha  occ. eigenvalues --   -0.32642  -0.32386  -0.32038  -0.31988  -0.31178
 Alpha  occ. eigenvalues --   -0.30894  -0.30633  -0.30030  -0.29671  -0.29282
 Alpha  occ. eigenvalues --   -0.28950  -0.25086
 Alpha virt. eigenvalues --   -0.08442  -0.08178  -0.08078  -0.06022  -0.05603
 Alpha virt. eigenvalues --   -0.04564  -0.04248  -0.04092  -0.03841  -0.02233
 Alpha virt. eigenvalues --   -0.01210  -0.01013   0.00203   0.00546   0.00761
 Alpha virt. eigenvalues --    0.01529   0.02161   0.02377   0.03000   0.03376
 Alpha virt. eigenvalues --    0.03678   0.03866   0.03961   0.04298   0.04892
 Alpha virt. eigenvalues --    0.05460   0.05746   0.05910   0.06534   0.06763
 Alpha virt. eigenvalues --    0.06848   0.07453   0.07563   0.07711   0.07817
 Alpha virt. eigenvalues --    0.08041   0.08398   0.08559   0.09063   0.09477
 Alpha virt. eigenvalues --    0.09724   0.09763   0.10154   0.10373   0.10581
 Alpha virt. eigenvalues --    0.10926   0.11271   0.11400   0.11560   0.12095
 Alpha virt. eigenvalues --    0.12298   0.12472   0.13187   0.13564   0.13609
 Alpha virt. eigenvalues --    0.13823   0.13956   0.14334   0.14687   0.14951
 Alpha virt. eigenvalues --    0.15134   0.15653   0.15774   0.16052   0.16403
 Alpha virt. eigenvalues --    0.16698   0.16949   0.17631   0.17851   0.17997
 Alpha virt. eigenvalues --    0.18234   0.18458   0.18685   0.19011   0.19391
 Alpha virt. eigenvalues --    0.19562   0.19911   0.20193   0.20477   0.20632
 Alpha virt. eigenvalues --    0.20895   0.21023   0.21325   0.21632   0.21989
 Alpha virt. eigenvalues --    0.22180   0.22293   0.22476   0.22828   0.23589
 Alpha virt. eigenvalues --    0.23782   0.24113   0.24457   0.24683   0.25079
 Alpha virt. eigenvalues --    0.25294   0.25516   0.25705   0.25898   0.25950
 Alpha virt. eigenvalues --    0.26379   0.26597   0.26713   0.27070   0.27457
 Alpha virt. eigenvalues --    0.27772   0.27968   0.28191   0.28828   0.29530
 Alpha virt. eigenvalues --    0.29848   0.30334   0.30754   0.30952   0.32015
 Alpha virt. eigenvalues --    0.32241   0.32611   0.32875   0.32981   0.33087
 Alpha virt. eigenvalues --    0.33471   0.33776   0.34120   0.35132   0.35383
 Alpha virt. eigenvalues --    0.35770   0.36473   0.37035   0.37446   0.37859
 Alpha virt. eigenvalues --    0.38845   0.39347   0.39875   0.40027   0.40244
 Alpha virt. eigenvalues --    0.40640   0.40884   0.41091   0.41770   0.42338
 Alpha virt. eigenvalues --    0.43130   0.44528   0.45116   0.45637   0.45877
 Alpha virt. eigenvalues --    0.46092   0.46485   0.46620   0.47073   0.47227
 Alpha virt. eigenvalues --    0.47720   0.48182   0.48664   0.49047   0.49240
 Alpha virt. eigenvalues --    0.49839   0.49895   0.50954   0.51076   0.51650
 Alpha virt. eigenvalues --    0.52393   0.52580   0.53024   0.53704   0.54313
 Alpha virt. eigenvalues --    0.55245   0.55355   0.55641   0.55842   0.56021
 Alpha virt. eigenvalues --    0.56434   0.56622   0.56852   0.57321   0.57944
 Alpha virt. eigenvalues --    0.58017   0.58456   0.58992   0.59620   0.60121
 Alpha virt. eigenvalues --    0.60281   0.61044   0.61835   0.62001   0.62348
 Alpha virt. eigenvalues --    0.62529   0.63216   0.63709   0.64221   0.64549
 Alpha virt. eigenvalues --    0.64966   0.65862   0.66228   0.66361   0.66949
 Alpha virt. eigenvalues --    0.67330   0.67679   0.68224   0.68433   0.68504
 Alpha virt. eigenvalues --    0.69136   0.69667   0.69967   0.70450   0.70954
 Alpha virt. eigenvalues --    0.71434   0.72020   0.72061   0.72643   0.72955
 Alpha virt. eigenvalues --    0.73109   0.73654   0.73717   0.73953   0.74503
 Alpha virt. eigenvalues --    0.74696   0.75673   0.76339   0.76637   0.77310
 Alpha virt. eigenvalues --    0.77525   0.78644   0.79065   0.80255   0.81055
 Alpha virt. eigenvalues --    0.81413   0.81792   0.82222   0.83050   0.83516
 Alpha virt. eigenvalues --    0.83753   0.84913   0.85594   0.86452   0.87446
 Alpha virt. eigenvalues --    0.87626   0.87816   0.88293   0.88719   0.89677
 Alpha virt. eigenvalues --    0.90167   0.91135   0.91649   0.92432   0.92840
 Alpha virt. eigenvalues --    0.94025   0.94386   0.95415   0.95765   0.97041
 Alpha virt. eigenvalues --    0.97835   0.98624   0.99476   1.00514   1.00933
 Alpha virt. eigenvalues --    1.01600   1.01921   1.02050   1.02617   1.03264
 Alpha virt. eigenvalues --    1.03598   1.04501   1.05008   1.05925   1.06574
 Alpha virt. eigenvalues --    1.07807   1.08110   1.08740   1.09539   1.09971
 Alpha virt. eigenvalues --    1.11094   1.11594   1.12302   1.12784   1.15079
 Alpha virt. eigenvalues --    1.16478   1.17546   1.19329   1.21106   1.21518
 Alpha virt. eigenvalues --    1.22654   1.23314   1.27324   1.28583   1.29214
 Alpha virt. eigenvalues --    1.29647   1.35168   1.35880   1.36512   1.36995
 Alpha virt. eigenvalues --    1.39052   1.40322   1.42338   1.44447   1.44769
 Alpha virt. eigenvalues --    1.44973   1.45263   1.47077   1.47656   1.48280
 Alpha virt. eigenvalues --    1.48457   1.48774   1.49547   1.49986   1.50642
 Alpha virt. eigenvalues --    1.50695   1.51524   1.52246   1.52986   1.53461
 Alpha virt. eigenvalues --    1.53834   1.54112   1.55576   1.55946   1.56762
 Alpha virt. eigenvalues --    1.57163   1.57272   1.57444   1.57655   1.58277
 Alpha virt. eigenvalues --    1.58783   1.59803   1.61028   1.61398   1.61756
 Alpha virt. eigenvalues --    1.63711   1.64006   1.64734   1.65373   1.66207
 Alpha virt. eigenvalues --    1.66618   1.68544   1.68922   1.69120   1.72314
 Alpha virt. eigenvalues --    1.72506   1.74058   1.75285   1.75853   1.76610
 Alpha virt. eigenvalues --    1.77562   1.78209   1.80457   1.80710   1.85408
 Alpha virt. eigenvalues --    1.85662   1.86621   1.86828   1.87851   1.88788
 Alpha virt. eigenvalues --    1.89653   1.89935   1.89974   1.90117   1.90700
 Alpha virt. eigenvalues --    1.90865   1.91026   1.92380   1.93284   1.93685
 Alpha virt. eigenvalues --    1.94600   1.94965   1.96106   1.96203   1.97404
 Alpha virt. eigenvalues --    1.98480   1.98820   1.99350   2.00058   2.00174
 Alpha virt. eigenvalues --    2.00602   2.01920   2.03594   2.04009   2.04899
 Alpha virt. eigenvalues --    2.05184   2.06484   2.07087   2.07539   2.08984
 Alpha virt. eigenvalues --    2.09832   2.11833   2.12294   2.12785   2.16321
 Alpha virt. eigenvalues --    2.17060   2.19551   2.20803   2.21734   2.24038
 Alpha virt. eigenvalues --    2.24271   2.26100   2.27601   2.27882   2.28136
 Alpha virt. eigenvalues --    2.29019   2.29123   2.31614   2.32295   2.32988
 Alpha virt. eigenvalues --    2.33678   2.34529   2.34776   2.36826   2.36936
 Alpha virt. eigenvalues --    2.37848   2.39206   2.39833   2.41441   2.42131
 Alpha virt. eigenvalues --    2.44918   2.49787   2.51628   2.57993   2.58772
 Alpha virt. eigenvalues --    2.59209   2.60349   2.60553   2.62114   2.62969
 Alpha virt. eigenvalues --    2.63411   2.63894   2.67285   2.68140   2.68708
 Alpha virt. eigenvalues --    2.68961   2.69555   2.70427   2.70552   2.71369
 Alpha virt. eigenvalues --    2.71687   2.71953   2.72942   2.74878   2.75348
 Alpha virt. eigenvalues --    2.75725   2.76455   2.77716   2.80166   2.80502
 Alpha virt. eigenvalues --    2.81590   2.82230   2.82885   2.83514   2.86394
 Alpha virt. eigenvalues --    2.88024   2.88856   2.89847   2.91584   2.91991
 Alpha virt. eigenvalues --    2.93105   2.93480   2.94926   2.96896   2.97422
 Alpha virt. eigenvalues --    2.98710   3.00960   3.01417   3.04931   3.05759
 Alpha virt. eigenvalues --    3.07158   3.09036   3.11115   3.11405   3.16231
 Alpha virt. eigenvalues --    3.16437   3.19383   3.33373   3.33826   3.34228
 Alpha virt. eigenvalues --    3.36524   3.37761   3.37836   3.45311   3.45976
 Alpha virt. eigenvalues --    3.49496   3.50589   3.51595   3.53865   3.55980
 Alpha virt. eigenvalues --    3.56674   3.61082   3.67968   3.68534   3.68892
 Alpha virt. eigenvalues --    3.83537   3.84109   3.84738   3.85283   3.85478
 Alpha virt. eigenvalues --    3.87317   3.87985   3.88552   3.88920   3.89235
 Alpha virt. eigenvalues --    3.92888   3.93716   3.94400   3.94956   3.96003
 Alpha virt. eigenvalues --    3.96331   4.03763   4.06116   4.10479   4.10946
 Alpha virt. eigenvalues --    4.11321   4.11571   4.11882   4.12372   4.12582
 Alpha virt. eigenvalues --    4.13309   4.13810   4.15444   4.15736   4.16002
 Alpha virt. eigenvalues --    4.16702   4.16973   4.17820   4.19602   4.19872
 Alpha virt. eigenvalues --    4.20597   4.27088   4.35663   4.35898   4.36371
 Alpha virt. eigenvalues --    4.36609   4.36947   4.54249   4.54476   4.54898
 Alpha virt. eigenvalues --    4.73242   4.74142   4.76174   4.79321   4.80149
 Alpha virt. eigenvalues --    4.80479   5.02430   5.04125   6.39900   6.40835
 Alpha virt. eigenvalues --    6.42540   6.46751   6.48117   6.51311   6.52043
 Alpha virt. eigenvalues --    6.54199   6.55534   6.68866   6.69514   6.73402
 Alpha virt. eigenvalues --    6.73986   6.74627   6.75241   7.53132   7.53376
 Alpha virt. eigenvalues --    7.54222   7.64981   7.65270   7.66059   7.72006
 Alpha virt. eigenvalues --    7.72344   7.73222  14.64285  23.51387  23.59152
 Alpha virt. eigenvalues --   23.60551  23.88492  23.89782  23.90072  23.91127
 Alpha virt. eigenvalues --   23.92578  23.93396  23.97247  23.97542  23.97773
 Alpha virt. eigenvalues --   24.05256  24.06126  24.06907  24.12282  24.12867
 Alpha virt. eigenvalues --   24.13812  35.58659  47.98773  47.99200  47.99936
 Alpha virt. eigenvalues --   66.90514  66.91579  66.93017  66.96345 289.72862
 Alpha virt. eigenvalues --  289.73114 289.73923 289.84804 289.85074 289.85867
 Alpha virt. eigenvalues --  289.94090 289.94580 289.953101020.798451020.80369
 Alpha virt. eigenvalues -- 1020.81197
  Beta  occ. eigenvalues -- -482.86567-482.86336-482.86029 -62.51848 -62.51617
  Beta  occ. eigenvalues --  -62.51308 -56.33888 -56.33655 -56.33497 -56.33475
  Beta  occ. eigenvalues --  -56.33346 -56.33267 -56.33243 -56.32958 -56.32932
  Beta  occ. eigenvalues --  -24.58903 -24.58446 -24.57295 -24.56221 -14.44639
  Beta  occ. eigenvalues --  -10.28145 -10.28141 -10.27880 -10.27875 -10.27863
  Beta  occ. eigenvalues --  -10.27612 -10.24089 -10.23862 -10.23698 -10.23550
  Beta  occ. eigenvalues --  -10.23505 -10.23456 -10.23373 -10.23111 -10.22822
  Beta  occ. eigenvalues --  -10.22788 -10.22576 -10.22501  -8.72817  -8.72584
  Beta  occ. eigenvalues --   -8.72273  -6.80021  -6.55974  -6.55738  -6.55425
  Beta  occ. eigenvalues --   -6.54674  -6.54608  -6.54447  -6.54374  -6.54140
  Beta  occ. eigenvalues --   -6.54057  -2.67066  -2.66831  -2.66702  -2.66651
  Beta  occ. eigenvalues --   -2.66519  -2.66471  -2.66415  -2.66163  -2.66097
  Beta  occ. eigenvalues --   -2.65620  -2.65620  -2.65391  -2.65391  -2.65079
  Beta  occ. eigenvalues --   -2.65079  -1.14412  -1.09710  -1.08836  -1.07730
  Beta  occ. eigenvalues --   -1.04979  -0.92727  -0.92351  -0.91025  -0.85722
  Beta  occ. eigenvalues --   -0.85438  -0.83281  -0.81330  -0.80955  -0.80510
  Beta  occ. eigenvalues --   -0.78316  -0.78109  -0.73596  -0.68371  -0.68294
  Beta  occ. eigenvalues --   -0.66727  -0.65547  -0.65429  -0.62351  -0.59766
  Beta  occ. eigenvalues --   -0.59522  -0.53485  -0.53373  -0.52379  -0.52355
  Beta  occ. eigenvalues --   -0.51282  -0.51071  -0.50327  -0.49555  -0.48594
  Beta  occ. eigenvalues --   -0.48492  -0.48325  -0.48101  -0.47859  -0.45008
  Beta  occ. eigenvalues --   -0.44321  -0.44123  -0.43820  -0.43461  -0.42892
  Beta  occ. eigenvalues --   -0.41774  -0.41610  -0.41201  -0.41045  -0.40338
  Beta  occ. eigenvalues --   -0.40214  -0.38794  -0.36163  -0.35936  -0.35740
  Beta  occ. eigenvalues --   -0.35483  -0.33828  -0.33702  -0.33420  -0.32610
  Beta  occ. eigenvalues --   -0.32348  -0.32021  -0.31940  -0.31644  -0.30970
  Beta  occ. eigenvalues --   -0.30791  -0.30346  -0.30000  -0.29650  -0.28675
  Beta  occ. eigenvalues --   -0.28145
  Beta virt. eigenvalues --   -0.19583  -0.07913  -0.07874  -0.07449  -0.05536
  Beta virt. eigenvalues --   -0.05041  -0.04419  -0.04077  -0.03673  -0.02983
  Beta virt. eigenvalues --   -0.02120  -0.01192  -0.00981   0.00232   0.00564
  Beta virt. eigenvalues --    0.00786   0.01561   0.02190   0.02394   0.03041
  Beta virt. eigenvalues --    0.03412   0.03723   0.03906   0.04006   0.04356
  Beta virt. eigenvalues --    0.04915   0.05476   0.05756   0.05932   0.06567
  Beta virt. eigenvalues --    0.06778   0.06897   0.07479   0.07598   0.07846
  Beta virt. eigenvalues --    0.08017   0.08088   0.08471   0.08664   0.09142
  Beta virt. eigenvalues --    0.09528   0.09768   0.09776   0.10255   0.10621
  Beta virt. eigenvalues --    0.10659   0.10971   0.11296   0.11438   0.11636
  Beta virt. eigenvalues --    0.12341   0.12417   0.12537   0.13240   0.13600
  Beta virt. eigenvalues --    0.13652   0.13888   0.13993   0.14416   0.14763
  Beta virt. eigenvalues --    0.15032   0.15196   0.15697   0.15822   0.16104
  Beta virt. eigenvalues --    0.16446   0.16742   0.17025   0.17809   0.18005
  Beta virt. eigenvalues --    0.18040   0.18263   0.18512   0.18725   0.19029
  Beta virt. eigenvalues --    0.19433   0.19651   0.19999   0.20289   0.20529
  Beta virt. eigenvalues --    0.20720   0.20924   0.21065   0.21377   0.21673
  Beta virt. eigenvalues --    0.22080   0.22211   0.22343   0.22533   0.22938
  Beta virt. eigenvalues --    0.23628   0.23821   0.24167   0.24500   0.24716
  Beta virt. eigenvalues --    0.25144   0.25372   0.25586   0.25809   0.25961
  Beta virt. eigenvalues --    0.25991   0.26462   0.26660   0.26780   0.27136
  Beta virt. eigenvalues --    0.27577   0.27838   0.28033   0.28275   0.28864
  Beta virt. eigenvalues --    0.29587   0.29916   0.30380   0.30841   0.31028
  Beta virt. eigenvalues --    0.32079   0.32319   0.32697   0.33003   0.33117
  Beta virt. eigenvalues --    0.33308   0.33607   0.33864   0.34313   0.35247
  Beta virt. eigenvalues --    0.35459   0.35817   0.36518   0.37108   0.37520
  Beta virt. eigenvalues --    0.37907   0.38914   0.39436   0.39914   0.40090
  Beta virt. eigenvalues --    0.40328   0.40716   0.40916   0.41158   0.41864
  Beta virt. eigenvalues --    0.42409   0.43161   0.44595   0.45171   0.45685
  Beta virt. eigenvalues --    0.45913   0.46151   0.46528   0.46666   0.47144
  Beta virt. eigenvalues --    0.47278   0.47794   0.48222   0.48713   0.49157
  Beta virt. eigenvalues --    0.49356   0.49892   0.50013   0.51036   0.51194
  Beta virt. eigenvalues --    0.51785   0.52699   0.52892   0.53215   0.53986
  Beta virt. eigenvalues --    0.54414   0.55353   0.55443   0.55669   0.55907
  Beta virt. eigenvalues --    0.56074   0.56509   0.56603   0.56955   0.57409
  Beta virt. eigenvalues --    0.57997   0.58075   0.58522   0.59052   0.59629
  Beta virt. eigenvalues --    0.60222   0.60372   0.61138   0.61883   0.62064
  Beta virt. eigenvalues --    0.62446   0.62548   0.63310   0.63777   0.64277
  Beta virt. eigenvalues --    0.64582   0.64950   0.65958   0.66282   0.66421
  Beta virt. eigenvalues --    0.67024   0.67379   0.67786   0.68336   0.68527
  Beta virt. eigenvalues --    0.68627   0.69254   0.69832   0.70108   0.70531
  Beta virt. eigenvalues --    0.71063   0.71568   0.72138   0.72192   0.72816
  Beta virt. eigenvalues --    0.73153   0.73189   0.73773   0.73836   0.74117
  Beta virt. eigenvalues --    0.74593   0.74902   0.75831   0.76479   0.76707
  Beta virt. eigenvalues --    0.77467   0.77652   0.78795   0.79256   0.80283
  Beta virt. eigenvalues --    0.81111   0.81422   0.81854   0.82365   0.83220
  Beta virt. eigenvalues --    0.83700   0.83889   0.85008   0.85776   0.86506
  Beta virt. eigenvalues --    0.87610   0.87816   0.87926   0.88502   0.89015
  Beta virt. eigenvalues --    0.89836   0.90355   0.91323   0.91723   0.92513
  Beta virt. eigenvalues --    0.92969   0.94135   0.94535   0.95601   0.95924
  Beta virt. eigenvalues --    0.97184   0.97990   0.98839   0.99685   1.00685
  Beta virt. eigenvalues --    1.01094   1.01732   1.02073   1.02193   1.02780
  Beta virt. eigenvalues --    1.03392   1.03695   1.04611   1.05127   1.06079
  Beta virt. eigenvalues --    1.06659   1.07947   1.08208   1.08827   1.09659
  Beta virt. eigenvalues --    1.10062   1.11209   1.11694   1.12438   1.12918
  Beta virt. eigenvalues --    1.15296   1.16720   1.17782   1.19513   1.21465
  Beta virt. eigenvalues --    1.21760   1.22970   1.23627   1.27531   1.28737
  Beta virt. eigenvalues --    1.29476   1.29854   1.35403   1.36077   1.36718
  Beta virt. eigenvalues --    1.37206   1.39090   1.40570   1.42445   1.44549
  Beta virt. eigenvalues --    1.44908   1.45189   1.45421   1.47152   1.47731
  Beta virt. eigenvalues --    1.48333   1.48529   1.48904   1.49621   1.50056
  Beta virt. eigenvalues --    1.50710   1.50791   1.51568   1.52355   1.53078
  Beta virt. eigenvalues --    1.53560   1.53914   1.54212   1.55688   1.56083
  Beta virt. eigenvalues --    1.56915   1.57349   1.57472   1.57645   1.57851
  Beta virt. eigenvalues --    1.58473   1.58910   1.59956   1.61146   1.61652
  Beta virt. eigenvalues --    1.62040   1.63886   1.64142   1.64858   1.65486
  Beta virt. eigenvalues --    1.66302   1.66737   1.68616   1.69117   1.69393
  Beta virt. eigenvalues --    1.72398   1.72519   1.74077   1.75384   1.75939
  Beta virt. eigenvalues --    1.76734   1.77700   1.78366   1.80668   1.80963
  Beta virt. eigenvalues --    1.85635   1.85859   1.86790   1.86993   1.88076
  Beta virt. eigenvalues --    1.88908   1.89778   1.90058   1.90251   1.90333
  Beta virt. eigenvalues --    1.90869   1.91104   1.91202   1.92583   1.93370
  Beta virt. eigenvalues --    1.93753   1.94659   1.95088   1.96233   1.96400
  Beta virt. eigenvalues --    1.97557   1.98647   1.98984   1.99502   2.00171
  Beta virt. eigenvalues --    2.00349   2.00683   2.02055   2.03878   2.04245
  Beta virt. eigenvalues --    2.05116   2.05419   2.06766   2.07242   2.07616
  Beta virt. eigenvalues --    2.09118   2.09932   2.12118   2.12575   2.12986
  Beta virt. eigenvalues --    2.16465   2.17205   2.19615   2.20992   2.21785
  Beta virt. eigenvalues --    2.24122   2.24354   2.26205   2.27699   2.28056
  Beta virt. eigenvalues --    2.28212   2.29240   2.29341   2.31653   2.32352
  Beta virt. eigenvalues --    2.33047   2.33781   2.34600   2.34840   2.36966
  Beta virt. eigenvalues --    2.37051   2.37989   2.39348   2.39951   2.41540
  Beta virt. eigenvalues --    2.42180   2.45006   2.50414   2.52189   2.58337
  Beta virt. eigenvalues --    2.58852   2.59330   2.60474   2.60665   2.62280
  Beta virt. eigenvalues --    2.63552   2.63767   2.64057   2.67504   2.68239
  Beta virt. eigenvalues --    2.68828   2.69079   2.69667   2.70516   2.70629
  Beta virt. eigenvalues --    2.71432   2.71911   2.72236   2.73005   2.74906
  Beta virt. eigenvalues --    2.75498   2.75929   2.76525   2.77787   2.80100
  Beta virt. eigenvalues --    2.80609   2.82086   2.82324   2.83292   2.83948
  Beta virt. eigenvalues --    2.86686   2.88140   2.88967   2.89904   2.91840
  Beta virt. eigenvalues --    2.92336   2.93531   2.93866   2.95266   2.96990
  Beta virt. eigenvalues --    2.97770   2.98914   3.01215   3.01626   3.05157
  Beta virt. eigenvalues --    3.06005   3.07453   3.09366   3.11302   3.11593
  Beta virt. eigenvalues --    3.16311   3.16526   3.19488   3.33504   3.33916
  Beta virt. eigenvalues --    3.34328   3.36694   3.37940   3.37995   3.45405
  Beta virt. eigenvalues --    3.46067   3.49552   3.50650   3.51672   3.53991
  Beta virt. eigenvalues --    3.56068   3.56777   3.61272   3.68001   3.68573
  Beta virt. eigenvalues --    3.68935   3.83722   3.84188   3.84798   3.85296
  Beta virt. eigenvalues --    3.85609   3.87332   3.88001   3.88566   3.88947
  Beta virt. eigenvalues --    3.89242   3.92904   3.93733   3.94413   3.95109
  Beta virt. eigenvalues --    3.96164   3.96414   4.04006   4.07995   4.10579
  Beta virt. eigenvalues --    4.11079   4.11376   4.11637   4.11989   4.12481
  Beta virt. eigenvalues --    4.12805   4.13835   4.14065   4.15447   4.15935
  Beta virt. eigenvalues --    4.16155   4.16767   4.17040   4.17899   4.19654
  Beta virt. eigenvalues --    4.19930   4.20672   4.27091   4.35671   4.35908
  Beta virt. eigenvalues --    4.36392   4.36612   4.36980   4.54278   4.54508
  Beta virt. eigenvalues --    4.54939   4.73244   4.74146   4.76188   4.79528
  Beta virt. eigenvalues --    4.80335   4.80715   5.03027   5.04724   6.39903
  Beta virt. eigenvalues --    6.40836   6.42542   6.46756   6.48120   6.51320
  Beta virt. eigenvalues --    6.52047   6.54202   6.55540   6.68868   6.69519
  Beta virt. eigenvalues --    6.73430   6.74019   6.74655   6.75263   7.53208
  Beta virt. eigenvalues --    7.53459   7.54334   7.64996   7.65288   7.66081
  Beta virt. eigenvalues --    7.72015   7.72353   7.73234  14.64285  23.51458
  Beta virt. eigenvalues --   23.59234  23.60652  23.88606  23.89855  23.90157
  Beta virt. eigenvalues --   23.91209  23.92670  23.93460  23.97263  23.97556
  Beta virt. eigenvalues --   23.97799  24.05301  24.06178  24.06967  24.12331
  Beta virt. eigenvalues --   24.12920  24.13864  35.59535  47.98784  47.99211
  Beta virt. eigenvalues --   47.99952  66.90515  66.91583  66.93018  66.96347
  Beta virt. eigenvalues --  289.72885 289.73139 289.73958 289.84808 289.85079
  Beta virt. eigenvalues --  289.85872 289.94091 289.94581 289.953121020.79852
  Beta virt. eigenvalues -- 1020.803761020.81206
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  N    9.325109  -1.469496  -0.184675  -0.016854   0.569564  -0.010148
     2  C   -1.469496  22.184360   0.322149  -1.963249  -4.100983  -0.000309
     3  C   -0.184675   0.322149  12.513021   1.590396  -5.674307   0.434409
     4  C   -0.016854  -1.963249   1.590396  11.111768  -1.380692  -0.004053
     5  C    0.569564  -4.100983  -5.674307  -1.380692  15.880371  -0.118159
     6  H   -0.010148  -0.000309   0.434409  -0.004053  -0.118159   0.456871
     7  C    0.595519  -1.655878  -2.427748  -4.039530   0.706319  -0.001512
     8  H   -0.017445   0.012405  -0.013075   0.382336  -0.008712  -0.000119
     9  C   -0.124558  -0.578226   0.517182   0.262093  -0.469368  -0.005025
    10  H   -0.001734   0.044111  -0.025172  -0.003227   0.372581  -0.006071
    11  H   -0.001373   0.055873   0.005098  -0.053396  -0.003795   0.000052
    12  C   -1.910463  -1.776114  -1.444109  -0.588027   0.545214   0.035412
    13  C   -0.291845  -1.599326   0.603535   0.128206   0.008816   0.005474
    14  C    0.404350  -0.244077   0.511061   0.112923  -0.042806  -0.005391
    15  C    0.226657   0.053331  -0.126370   0.085104   0.032366  -0.012411
    16  H    0.018279   0.090182  -0.009185  -0.004717  -0.001065  -0.000233
    17  C    0.505421  -1.160715  -0.151802   0.015638   0.470704   0.011302
    18  H   -0.023022  -0.004992  -0.036948  -0.008836   0.010603   0.000962
    19  C   -0.167245  -0.322875   0.140715   0.015071  -0.027950   0.004187
    20  H   -0.001771   0.002716  -0.001544  -0.000336  -0.000414   0.000010
    21  H   -0.001290   0.007827  -0.001287  -0.000550  -0.002301   0.000007
    22  C   -2.497939  -1.699607  -1.065523  -0.042197  -0.475872   0.035518
    23  C   -0.279359  -1.974983   0.411030   0.410042   0.311412  -0.003070
    24  C    0.255019  -0.004728   0.333077   0.067695  -0.122210  -0.003254
    25  C    0.510764   1.109458  -0.164927  -0.075230   0.103801  -0.002723
    26  H    0.025891  -0.005835  -0.009465  -0.013953   0.011087   0.000074
    27  C    0.707939   1.391777  -0.180325  -0.125274  -0.130133  -0.000075
    28  H   -0.030067   0.034356  -0.005621  -0.004478  -0.000764  -0.000010
    29  C   -0.126628  -0.496113   0.052052   0.080621   0.002781   0.000359
    30  H   -0.004015   0.000362  -0.000221  -0.001783   0.000000  -0.000001
    31  H   -0.003204   0.000441   0.000259  -0.000240   0.000016  -0.000000
    32  Br  -0.004280  -0.006482   0.003910   0.038516   0.159283  -0.000699
    33  Br  -0.004601   0.002825  -0.003030  -0.000956   0.000168   0.000003
    34  Br  -0.005460  -0.003997  -0.001488  -0.000443   0.002332  -0.000061
    35  B    0.032084   0.056790  -0.038648  -0.018088  -0.024469  -0.001467
    36  F    0.018699  -0.049829   0.051804   0.002848   0.037727  -0.008388
    37  F   -0.001568   0.001192  -0.003439   0.000190  -0.005632   0.000306
    38  F    0.012477   0.006820   0.016348   0.008767  -0.004224   0.000024
    39  F   -0.011209  -0.013734   0.004383  -0.005871  -0.003377   0.000198
               7          8          9         10         11         12
     1  N    0.595519  -0.017445  -0.124558  -0.001734  -0.001373  -1.910463
     2  C   -1.655878   0.012405  -0.578226   0.044111   0.055873  -1.776114
     3  C   -2.427748  -0.013075   0.517182  -0.025172   0.005098  -1.444109
     4  C   -4.039530   0.382336   0.262093  -0.003227  -0.053396  -0.588027
     5  C    0.706319  -0.008712  -0.469368   0.372581  -0.003795   0.545214
     6  H   -0.001512  -0.000119  -0.005025  -0.006071   0.000052   0.035412
     7  C   13.261192  -0.011888  -0.397342  -0.001162   0.366466  -0.029586
     8  H   -0.011888   0.493646  -0.001356   0.000045  -0.006691   0.023282
     9  C   -0.397342  -0.001356   6.965978  -0.032599  -0.016465  -0.333140
    10  H   -0.001162   0.000045  -0.032599   0.490583  -0.000143   0.006678
    11  H    0.366466  -0.006691  -0.016465  -0.000143   0.497855   0.004003
    12  C   -0.029586   0.023282  -0.333140   0.006678   0.004003  16.347692
    13  C   -0.221941  -0.002967   0.064246   0.000304   0.000114   0.872471
    14  C   -0.063119  -0.004379   0.057842  -0.000693  -0.000867  -2.685370
    15  C    0.044098   0.000447  -0.012798  -0.000267  -0.000003  -2.736154
    16  H    0.000530  -0.000020   0.000291  -0.000001  -0.000000   0.074899
    17  C    0.295064   0.000043  -0.085028  -0.000177  -0.000203   0.079922
    18  H    0.008480  -0.000063  -0.007537  -0.000030  -0.000005   0.059675
    19  C   -0.049396  -0.000088   0.009915   0.000144   0.000027  -1.398666
    20  H   -0.000065  -0.000000   0.000025   0.000000  -0.000000   0.043587
    21  H   -0.000399  -0.000000   0.000095   0.000000   0.000000   0.058843
    22  C    0.118243   0.029296  -0.278355   0.002868   0.007150   6.046334
    23  C   -0.189804  -0.022005   0.035841  -0.001971  -0.001103  -0.409070
    24  C   -0.163653  -0.010629   0.065262  -0.000202  -0.000638  -1.397510
    25  C    0.158880  -0.006310  -0.021479  -0.000431  -0.002393  -1.877473
    26  H    0.029178   0.001633  -0.000286   0.000007   0.000008   0.028443
    27  C    0.072033   0.000107   0.006849  -0.000020  -0.000221  -1.342388
    28  H   -0.000189  -0.000002   0.000126  -0.000000  -0.000000   0.048111
    29  C    0.005143  -0.001307   0.006495   0.000017   0.000185  -0.043955
    30  H    0.001002   0.000016   0.000189   0.000000   0.000001   0.003035
    31  H   -0.000120  -0.000004   0.000016  -0.000000   0.000000   0.008098
    32  Br   0.140163  -0.000523  -0.176616  -0.010872  -0.010751   0.001954
    33  Br   0.003325  -0.000065  -0.000402  -0.000000   0.000000  -0.001790
    34  Br   0.000214   0.000001  -0.000404   0.000004   0.000000  -0.040003
    35  B   -0.001098   0.000442   0.004463   0.000207   0.000034   0.055897
    36  F    0.003870   0.000071   0.017803   0.000009   0.000002  -0.060588
    37  F   -0.000498  -0.000000   0.000070   0.000001   0.000000  -0.014977
    38  F   -0.000965   0.000008   0.001082   0.000001   0.000000  -0.045999
    39  F   -0.006577  -0.000005   0.001542   0.000003   0.000001   0.008744
              13         14         15         16         17         18
     1  N   -0.291845   0.404350   0.226657   0.018279   0.505421  -0.023022
     2  C   -1.599326  -0.244077   0.053331   0.090182  -1.160715  -0.004992
     3  C    0.603535   0.511061  -0.126370  -0.009185  -0.151802  -0.036948
     4  C    0.128206   0.112923   0.085104  -0.004717   0.015638  -0.008836
     5  C    0.008816  -0.042806   0.032366  -0.001065   0.470704   0.010603
     6  H    0.005474  -0.005391  -0.012411  -0.000233   0.011302   0.000962
     7  C   -0.221941  -0.063119   0.044098   0.000530   0.295064   0.008480
     8  H   -0.002967  -0.004379   0.000447  -0.000020   0.000043  -0.000063
     9  C    0.064246   0.057842  -0.012798   0.000291  -0.085028  -0.007537
    10  H    0.000304  -0.000693  -0.000267  -0.000001  -0.000177  -0.000030
    11  H    0.000114  -0.000867  -0.000003  -0.000000  -0.000203  -0.000005
    12  C    0.872471  -2.685370  -2.736154   0.074899   0.079922   0.059675
    13  C   10.734799  -0.810308  -2.937371   0.351747   0.153216  -0.007787
    14  C   -0.810308  11.258548   1.340634  -0.029268  -3.805593   0.365810
    15  C   -2.937371   1.340634  13.371674  -0.165358  -3.147266  -0.012952
    16  H    0.351747  -0.029268  -0.165358   0.435064   0.022046  -0.000016
    17  C    0.153216  -3.805593  -3.147266   0.022046  13.004536  -0.016872
    18  H   -0.007787   0.365810  -0.012952  -0.000016  -0.016872   0.497437
    19  C   -0.861507   0.359158   1.184414  -0.052688  -0.294652  -0.001285
    20  H   -0.000993  -0.003102   0.378880  -0.006823  -0.005368   0.000043
    21  H    0.006522  -0.083471  -0.003939   0.000065   0.391342  -0.006756
    22  C   -0.973684  -1.641387  -2.021313   0.032050   0.163738   0.041222
    23  C    0.108411   0.204789  -0.119513  -0.020293  -0.067036  -0.002295
    24  C    0.475204   0.455217   0.172614  -0.015699  -0.022174  -0.010283
    25  C    0.265720   0.094037   0.477555   0.009789  -0.093097  -0.000749
    26  H   -0.016130   0.003472  -0.004911  -0.000068   0.002348  -0.000005
    27  C   -0.159839   0.154321   0.471833   0.040038   0.087549  -0.002120
    28  H   -0.022858  -0.012846  -0.007073   0.000732  -0.002993  -0.000045
    29  C    0.079966   0.015465  -0.069063  -0.008897  -0.001278   0.000174
    30  H   -0.002661  -0.000220  -0.000340  -0.000015   0.000010  -0.000000
    31  H   -0.001393  -0.000638  -0.002264  -0.000042  -0.000025  -0.000000
    32  Br  -0.001294  -0.001857   0.000475   0.000005   0.000315  -0.000078
    33  Br  -0.002356  -0.001937   0.003409   0.000154  -0.000245   0.000001
    34  Br  -0.011828   0.092601   0.145015  -0.001146   0.098780  -0.000520
    35  B   -0.078047   0.007965  -0.106135   0.016895   0.029691   0.000246
    36  F    0.082476   0.004498   0.021060  -0.017607   0.014362   0.000043
    37  F    0.027901   0.002587   0.005585  -0.002672  -0.001329  -0.000000
    38  F    0.081351  -0.002180  -0.003558   0.008374  -0.012218  -0.000008
    39  F    0.036389  -0.001659   0.000882  -0.000861  -0.001139   0.000000
              19         20         21         22         23         24
     1  N   -0.167245  -0.001771  -0.001290  -2.497939  -0.279359   0.255019
     2  C   -0.322875   0.002716   0.007827  -1.699607  -1.974983  -0.004728
     3  C    0.140715  -0.001544  -0.001287  -1.065523   0.411030   0.333077
     4  C    0.015071  -0.000336  -0.000550  -0.042197   0.410042   0.067695
     5  C   -0.027950  -0.000414  -0.002301  -0.475872   0.311412  -0.122210
     6  H    0.004187   0.000010   0.000007   0.035518  -0.003070  -0.003254
     7  C   -0.049396  -0.000065  -0.000399   0.118243  -0.189804  -0.163653
     8  H   -0.000088  -0.000000  -0.000000   0.029296  -0.022005  -0.010629
     9  C    0.009915   0.000025   0.000095  -0.278355   0.035841   0.065262
    10  H    0.000144   0.000000   0.000000   0.002868  -0.001971  -0.000202
    11  H    0.000027  -0.000000   0.000000   0.007150  -0.001103  -0.000638
    12  C   -1.398666   0.043587   0.058843   6.046334  -0.409070  -1.397510
    13  C   -0.861507  -0.000993   0.006522  -0.973684   0.108411   0.475204
    14  C    0.359158  -0.003102  -0.083471  -1.641387   0.204789   0.455217
    15  C    1.184414   0.378880  -0.003939  -2.021313  -0.119513   0.172614
    16  H   -0.052688  -0.006823   0.000065   0.032050  -0.020293  -0.015699
    17  C   -0.294652  -0.005368   0.391342   0.163738  -0.067036  -0.022174
    18  H   -0.001285   0.000043  -0.006756   0.041222  -0.002295  -0.010283
    19  C    7.305414  -0.053371  -0.016538  -0.114903   0.057914   0.025583
    20  H   -0.053371   0.485431  -0.000142   0.002488   0.000178   0.000250
    21  H   -0.016538  -0.000142   0.499378   0.005025   0.000108  -0.001248
    22  C   -0.114903   0.002488   0.005025  18.027485   1.654172  -1.996812
    23  C    0.057914   0.000178   0.000108   1.654172  13.196044   1.115501
    24  C    0.025583   0.000250  -0.001248  -1.996812   1.115501  11.030093
    25  C   -0.029872  -0.000230  -0.000006  -3.976241  -6.619796  -0.877482
    26  H   -0.000296  -0.000000  -0.000000   0.049717   0.460543  -0.016852
    27  C   -0.108437   0.000125  -0.000292  -3.401524  -2.472272  -3.672821
    28  H   -0.004535  -0.000018  -0.000003   0.025554  -0.008852   0.383934
    29  C    0.011009   0.000098   0.000017  -0.218474  -0.003251   0.098002
    30  H    0.000006  -0.000000  -0.000000   0.058270   0.023363   0.000575
    31  H    0.000099   0.000000   0.000000   0.057092   0.017658  -0.029917
    32  Br  -0.000208  -0.000000   0.000002  -0.001244  -0.002276  -0.000848
    33  Br  -0.000137   0.000000   0.000000  -0.035469  -0.036887   0.031060
    34  Br  -0.120647  -0.010637  -0.010998  -0.002535  -0.001405  -0.002009
    35  B   -0.013580   0.000354   0.000013   0.014522   0.030870   0.001763
    36  F    0.013796   0.000032   0.000004  -0.040068  -0.010149  -0.000158
    37  F    0.000374   0.000021   0.000000  -0.004938   0.001089   0.000487
    38  F   -0.001756   0.000304   0.000000   0.063068  -0.009435  -0.034404
    39  F    0.000950   0.000003   0.000000  -0.005520   0.036544   0.000552
              25         26         27         28         29         30
     1  N    0.510764   0.025891   0.707939  -0.030067  -0.126628  -0.004015
     2  C    1.109458  -0.005835   1.391777   0.034356  -0.496113   0.000362
     3  C   -0.164927  -0.009465  -0.180325  -0.005621   0.052052  -0.000221
     4  C   -0.075230  -0.013953  -0.125274  -0.004478   0.080621  -0.001783
     5  C    0.103801   0.011087  -0.130133  -0.000764   0.002781   0.000000
     6  H   -0.002723   0.000074  -0.000075  -0.000010   0.000359  -0.000001
     7  C    0.158880   0.029178   0.072033  -0.000189   0.005143   0.001002
     8  H   -0.006310   0.001633   0.000107  -0.000002  -0.001307   0.000016
     9  C   -0.021479  -0.000286   0.006849   0.000126   0.006495   0.000189
    10  H   -0.000431   0.000007  -0.000020  -0.000000   0.000017   0.000000
    11  H   -0.002393   0.000008  -0.000221  -0.000000   0.000185   0.000001
    12  C   -1.877473   0.028443  -1.342388   0.048111  -0.043955   0.003035
    13  C    0.265720  -0.016130  -0.159839  -0.022858   0.079966  -0.002661
    14  C    0.094037   0.003472   0.154321  -0.012846   0.015465  -0.000220
    15  C    0.477555  -0.004911   0.471833  -0.007073  -0.069063  -0.000340
    16  H    0.009789  -0.000068   0.040038   0.000732  -0.008897  -0.000015
    17  C   -0.093097   0.002348   0.087549  -0.002993  -0.001278   0.000010
    18  H   -0.000749  -0.000005  -0.002120  -0.000045   0.000174  -0.000000
    19  C   -0.029872  -0.000296  -0.108437  -0.004535   0.011009   0.000006
    20  H   -0.000230  -0.000000   0.000125  -0.000018   0.000098  -0.000000
    21  H   -0.000006  -0.000000  -0.000292  -0.000003   0.000017  -0.000000
    22  C   -3.976241   0.049717  -3.401524   0.025554  -0.218474   0.058270
    23  C   -6.619796   0.460543  -2.472272  -0.008852  -0.003251   0.023363
    24  C   -0.877482  -0.016852  -3.672821   0.383934   0.098002   0.000575
    25  C   16.842171  -0.182923   1.056508  -0.011209  -0.354577   0.287030
    26  H   -0.182923   0.463722  -0.021665  -0.000075  -0.006572  -0.004776
    27  C    1.056508  -0.021665  14.390759  -0.026032  -0.756875  -0.015771
    28  H   -0.011209  -0.000075  -0.026032   0.498953  -0.006632   0.000041
    29  C   -0.354577  -0.006572  -0.756875  -0.006632   7.391823   0.008485
    30  H    0.287030  -0.004776  -0.015771   0.000041   0.008485   0.489420
    31  H   -0.020317   0.000060   0.341039  -0.006713  -0.009731  -0.000117
    32  Br   0.003734  -0.000225   0.000410   0.000005  -0.000483  -0.000003
    33  Br   0.182616  -0.001384   0.174252  -0.000702  -0.170652  -0.012240
    34  Br   0.000302  -0.000001   0.001433   0.000004  -0.000489  -0.000000
    35  B   -0.005479  -0.000768   0.003358   0.000347  -0.022045   0.000899
    36  F    0.015740   0.000637   0.016437   0.000054   0.006051   0.000090
    37  F   -0.000709  -0.000165   0.000269   0.000001   0.001617  -0.000012
    38  F   -0.012648   0.000862  -0.002424   0.000156   0.008530   0.000388
    39  F    0.042613  -0.004310   0.016096   0.000027  -0.028553  -0.001489
              31         32         33         34         35         36
     1  N   -0.003204  -0.004280  -0.004601  -0.005460   0.032084   0.018699
     2  C    0.000441  -0.006482   0.002825  -0.003997   0.056790  -0.049829
     3  C    0.000259   0.003910  -0.003030  -0.001488  -0.038648   0.051804
     4  C   -0.000240   0.038516  -0.000956  -0.000443  -0.018088   0.002848
     5  C    0.000016   0.159283   0.000168   0.002332  -0.024469   0.037727
     6  H   -0.000000  -0.000699   0.000003  -0.000061  -0.001467  -0.008388
     7  C   -0.000120   0.140163   0.003325   0.000214  -0.001098   0.003870
     8  H   -0.000004  -0.000523  -0.000065   0.000001   0.000442   0.000071
     9  C    0.000016  -0.176616  -0.000402  -0.000404   0.004463   0.017803
    10  H   -0.000000  -0.010872  -0.000000   0.000004   0.000207   0.000009
    11  H    0.000000  -0.010751   0.000000   0.000000   0.000034   0.000002
    12  C    0.008098   0.001954  -0.001790  -0.040003   0.055897  -0.060588
    13  C   -0.001393  -0.001294  -0.002356  -0.011828  -0.078047   0.082476
    14  C   -0.000638  -0.001857  -0.001937   0.092601   0.007965   0.004498
    15  C   -0.002264   0.000475   0.003409   0.145015  -0.106135   0.021060
    16  H   -0.000042   0.000005   0.000154  -0.001146   0.016895  -0.017607
    17  C   -0.000025   0.000315  -0.000245   0.098780   0.029691   0.014362
    18  H   -0.000000  -0.000078   0.000001  -0.000520   0.000246   0.000043
    19  C    0.000099  -0.000208  -0.000137  -0.120647  -0.013580   0.013796
    20  H    0.000000  -0.000000   0.000000  -0.010637   0.000354   0.000032
    21  H    0.000000   0.000002   0.000000  -0.010998   0.000013   0.000004
    22  C    0.057092  -0.001244  -0.035469  -0.002535   0.014522  -0.040068
    23  C    0.017658  -0.002276  -0.036887  -0.001405   0.030870  -0.010149
    24  C   -0.029917  -0.000848   0.031060  -0.002009   0.001763  -0.000158
    25  C   -0.020317   0.003734   0.182616   0.000302  -0.005479   0.015740
    26  H    0.000060  -0.000225  -0.001384  -0.000001  -0.000768   0.000637
    27  C    0.341039   0.000410   0.174252   0.001433   0.003358   0.016437
    28  H   -0.006713   0.000005  -0.000702   0.000004   0.000347   0.000054
    29  C   -0.009731  -0.000483  -0.170652  -0.000489  -0.022045   0.006051
    30  H   -0.000117  -0.000003  -0.012240  -0.000000   0.000899   0.000090
    31  H    0.500658   0.000000  -0.010564   0.000001   0.000241   0.000007
    32  Br   0.000000  34.938687   0.000004   0.000002  -0.000573  -0.000080
    33  Br  -0.010564   0.000004  34.942985  -0.000002  -0.002022  -0.000207
    34  Br   0.000001   0.000002  -0.000002  34.942376  -0.000596  -0.000007
    35  B    0.000241  -0.000573  -0.002022  -0.000596   3.637799   0.065761
    36  F    0.000007  -0.000080  -0.000207  -0.000007   0.065761   8.995620
    37  F   -0.000000  -0.000001  -0.000108   0.000037   0.171502   0.063498
    38  F   -0.000012  -0.000002   0.000313   0.000187   0.062474   0.082155
    39  F    0.000000  -0.000028  -0.000528   0.000018   0.120460   0.082876
              37         38         39
     1  N   -0.001568   0.012477  -0.011209
     2  C    0.001192   0.006820  -0.013734
     3  C   -0.003439   0.016348   0.004383
     4  C    0.000190   0.008767  -0.005871
     5  C   -0.005632  -0.004224  -0.003377
     6  H    0.000306   0.000024   0.000198
     7  C   -0.000498  -0.000965  -0.006577
     8  H   -0.000000   0.000008  -0.000005
     9  C    0.000070   0.001082   0.001542
    10  H    0.000001   0.000001   0.000003
    11  H    0.000000   0.000000   0.000001
    12  C   -0.014977  -0.045999   0.008744
    13  C    0.027901   0.081351   0.036389
    14  C    0.002587  -0.002180  -0.001659
    15  C    0.005585  -0.003558   0.000882
    16  H   -0.002672   0.008374  -0.000861
    17  C   -0.001329  -0.012218  -0.001139
    18  H   -0.000000  -0.000008   0.000000
    19  C    0.000374  -0.001756   0.000950
    20  H    0.000021   0.000304   0.000003
    21  H    0.000000   0.000000   0.000000
    22  C   -0.004938   0.063068  -0.005520
    23  C    0.001089  -0.009435   0.036544
    24  C    0.000487  -0.034404   0.000552
    25  C   -0.000709  -0.012648   0.042613
    26  H   -0.000165   0.000862  -0.004310
    27  C    0.000269  -0.002424   0.016096
    28  H    0.000001   0.000156   0.000027
    29  C    0.001617   0.008530  -0.028553
    30  H   -0.000012   0.000388  -0.001489
    31  H   -0.000000  -0.000012   0.000000
    32  Br  -0.000001  -0.000002  -0.000028
    33  Br  -0.000108   0.000313  -0.000528
    34  Br   0.000037   0.000187   0.000018
    35  B    0.171502   0.062474   0.120460
    36  F    0.063498   0.082155   0.082876
    37  F    9.033801   0.052239   0.037169
    38  F    0.052239   9.076315   0.071227
    39  F    0.037169   0.071227   9.065534
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  N    0.896510  -0.340221   0.005294   0.026650   0.017130   0.001167
     2  C   -0.340221   0.168208   0.022720   0.022558  -0.014972  -0.002449
     3  C    0.005294   0.022720   0.039010  -0.043534   0.043516  -0.002807
     4  C    0.026650   0.022558  -0.043534   0.235154  -0.021756  -0.000493
     5  C    0.017130  -0.014972   0.043516  -0.021756  -0.049216   0.003990
     6  H    0.001167  -0.002449  -0.002807  -0.000493   0.003990  -0.005566
     7  C    0.098616  -0.093759   0.056909  -0.070420  -0.033004   0.001465
     8  H    0.000617  -0.000009   0.000304  -0.000259   0.000074   0.000001
     9  C   -0.006715   0.000512  -0.023894  -0.049259   0.012537  -0.001333
    10  H    0.000202   0.000962  -0.000125  -0.001374   0.002638   0.000114
    11  H   -0.000393   0.001094  -0.000849   0.004584  -0.000653  -0.000003
    12  C   -0.271317   0.216291   0.025637  -0.003548  -0.027427   0.000932
    13  C   -0.054111   0.018056  -0.011703  -0.005542  -0.001794  -0.000469
    14  C    0.007732  -0.000597  -0.008485  -0.017083   0.008220  -0.000386
    15  C   -0.058481   0.080406   0.001090  -0.009467  -0.006880  -0.000690
    16  H    0.001789  -0.004007   0.000518   0.000604   0.000126   0.000017
    17  C    0.152009  -0.174866  -0.011963   0.008214   0.019612   0.002289
    18  H    0.001053   0.000910  -0.000623  -0.000443  -0.000223   0.000029
    19  C   -0.026993   0.018582  -0.000945  -0.003734   0.003371  -0.000542
    20  H    0.000264  -0.000176  -0.000062   0.000037  -0.000013   0.000001
    21  H   -0.000445   0.000780  -0.000026  -0.000087  -0.000003  -0.000005
    22  C   -0.189943   0.141868   0.000492  -0.010131  -0.005546  -0.000348
    23  C    0.008501  -0.024511  -0.007221   0.012450   0.004176  -0.000278
    24  C    0.035689  -0.041014   0.001712  -0.005022   0.001640   0.000330
    25  C   -0.034184   0.033972  -0.004649  -0.009615  -0.002952  -0.000209
    26  H    0.000791   0.001046   0.000951   0.000596  -0.000539   0.000019
    27  C    0.077316  -0.050411   0.005897   0.023093  -0.001135   0.000108
    28  H    0.001112  -0.001717  -0.000083   0.000295   0.000017   0.000001
    29  C    0.000736   0.003251  -0.000510   0.000264   0.000298  -0.000033
    30  H    0.000116  -0.000105   0.000002   0.000155   0.000007   0.000000
    31  H   -0.000443   0.000540  -0.000014  -0.000254  -0.000000  -0.000000
    32  Br  -0.000761   0.002588   0.001008   0.004966  -0.005923  -0.000023
    33  Br  -0.000812   0.000957   0.000022  -0.000656  -0.000019  -0.000001
    34  Br  -0.001176   0.001469  -0.000003  -0.000207  -0.000206  -0.000006
    35  B    0.001649  -0.002843   0.000816   0.000304   0.000723   0.000033
    36  F    0.002945  -0.008327   0.002511   0.002698   0.000191   0.000387
    37  F   -0.000161   0.000268  -0.000164  -0.000032  -0.000077   0.000001
    38  F   -0.001012   0.003194  -0.000221  -0.000763  -0.000046  -0.000003
    39  F    0.000289  -0.000308   0.000377   0.000163   0.000018   0.000005
               7          8          9         10         11         12
     1  N    0.098616   0.000617  -0.006715   0.000202  -0.000393  -0.271317
     2  C   -0.093759  -0.000009   0.000512   0.000962   0.001094   0.216291
     3  C    0.056909   0.000304  -0.023894  -0.000125  -0.000849   0.025637
     4  C   -0.070420  -0.000259  -0.049259  -0.001374   0.004584  -0.003548
     5  C   -0.033004   0.000074   0.012537   0.002638  -0.000653  -0.027427
     6  H    0.001465   0.000001  -0.001333   0.000114  -0.000003   0.000932
     7  C    0.048081   0.001672   0.037528   0.000282  -0.002115  -0.084106
     8  H    0.001672  -0.006050   0.000523  -0.000001   0.000048  -0.000525
     9  C    0.037528   0.000523   0.167064  -0.002769  -0.002873   0.009080
    10  H    0.000282  -0.000001  -0.002769   0.002651  -0.000004  -0.000126
    11  H   -0.002115   0.000048  -0.002873  -0.000004   0.002707   0.000508
    12  C   -0.084106  -0.000525   0.009080  -0.000126   0.000508   0.087835
    13  C   -0.007907  -0.000223   0.001073  -0.000091   0.000044   0.139960
    14  C    0.032530  -0.000031  -0.002998   0.000154  -0.000280   0.001787
    15  C   -0.007076  -0.000036   0.003620  -0.000035   0.000007  -0.038236
    16  H    0.000165   0.000001  -0.000055   0.000000  -0.000000   0.002031
    17  C    0.028129  -0.000025  -0.008540   0.000285  -0.000065  -0.070855
    18  H   -0.000085  -0.000001  -0.000030   0.000001  -0.000001  -0.000898
    19  C   -0.001370  -0.000008   0.000327  -0.000019   0.000000  -0.034091
    20  H    0.000006   0.000000  -0.000003   0.000000  -0.000000   0.002439
    21  H   -0.000037   0.000000   0.000016  -0.000000   0.000000   0.000608
    22  C   -0.062697   0.000029  -0.004829  -0.000018   0.000497   0.062467
    23  C   -0.002352  -0.000579  -0.000413  -0.000098   0.000108   0.001653
    24  C    0.013639  -0.000095  -0.000046   0.000024  -0.000111   0.002401
    25  C   -0.021680  -0.000318   0.005049  -0.000024   0.000165   0.027493
    26  H    0.000582   0.000011  -0.000071   0.000001  -0.000006  -0.002668
    27  C    0.012872  -0.000043   0.000672   0.000004  -0.000032  -0.054935
    28  H    0.000073  -0.000002  -0.000014   0.000000  -0.000000   0.000085
    29  C   -0.003633  -0.000048  -0.000197  -0.000002   0.000015  -0.003228
    30  H    0.000132  -0.000001  -0.000007   0.000000  -0.000000  -0.000071
    31  H   -0.000045  -0.000000  -0.000000  -0.000000   0.000000   0.000547
    32  Br  -0.005923   0.000005  -0.013816  -0.000003   0.000169   0.000911
    33  Br  -0.000768  -0.000005   0.000000  -0.000000   0.000002   0.000818
    34  Br  -0.000114  -0.000000   0.000032  -0.000000   0.000000   0.000890
    35  B    0.000306  -0.000001  -0.000080   0.000009  -0.000004   0.000769
    36  F    0.001970  -0.000001  -0.000948   0.000010  -0.000001  -0.003911
    37  F   -0.000000  -0.000000  -0.000004  -0.000000   0.000000  -0.000020
    38  F   -0.000196  -0.000000   0.000062  -0.000000   0.000000   0.000199
    39  F    0.000029  -0.000000  -0.000046   0.000000  -0.000000  -0.000346
              13         14         15         16         17         18
     1  N   -0.054111   0.007732  -0.058481   0.001789   0.152009   0.001053
     2  C    0.018056  -0.000597   0.080406  -0.004007  -0.174866   0.000910
     3  C   -0.011703  -0.008485   0.001090   0.000518  -0.011963  -0.000623
     4  C   -0.005542  -0.017083  -0.009467   0.000604   0.008214  -0.000443
     5  C   -0.001794   0.008220  -0.006880   0.000126   0.019612  -0.000223
     6  H   -0.000469  -0.000386  -0.000690   0.000017   0.002289   0.000029
     7  C   -0.007907   0.032530  -0.007076   0.000165   0.028129  -0.000085
     8  H   -0.000223  -0.000031  -0.000036   0.000001  -0.000025  -0.000001
     9  C    0.001073  -0.002998   0.003620  -0.000055  -0.008540  -0.000030
    10  H   -0.000091   0.000154  -0.000035   0.000000   0.000285   0.000001
    11  H    0.000044  -0.000280   0.000007  -0.000000  -0.000065  -0.000001
    12  C    0.139960   0.001787  -0.038236   0.002031  -0.070855  -0.000898
    13  C    0.258093  -0.145281  -0.072305   0.002303   0.067821  -0.000145
    14  C   -0.145281   0.506945   0.043870  -0.000911  -0.338780  -0.001658
    15  C   -0.072305   0.043870   0.074041  -0.005868  -0.102516  -0.000313
    16  H    0.002303  -0.000911  -0.005868  -0.005702   0.002088   0.000006
    17  C    0.067821  -0.338780  -0.102516   0.002088   0.358517   0.004000
    18  H   -0.000145  -0.001658  -0.000313   0.000006   0.004000  -0.006114
    19  C   -0.103875   0.000119   0.087410  -0.002782  -0.001264   0.000166
    20  H    0.004962  -0.001884  -0.002262   0.000151   0.000697  -0.000001
    21  H   -0.001248   0.007581  -0.000206  -0.000004  -0.005305   0.000044
    22  C    0.033456   0.011257   0.016450   0.001611  -0.031121  -0.000683
    23  C   -0.024097   0.005069  -0.011290   0.001496   0.000642  -0.000172
    24  C   -0.000888  -0.020609  -0.023417   0.000929   0.034034   0.000088
    25  C    0.019969  -0.009955   0.012075  -0.000866  -0.008774  -0.000016
    26  H   -0.000556   0.000553  -0.000238   0.000026   0.000201   0.000000
    27  C   -0.023552   0.001432  -0.033182   0.000432   0.020643   0.000039
    28  H   -0.000845  -0.000226  -0.000385   0.000029   0.000298  -0.000001
    29  C    0.008340   0.000403   0.003256  -0.000013   0.000301  -0.000015
    30  H   -0.000160   0.000027  -0.000026   0.000001   0.000005   0.000000
    31  H    0.000347  -0.000120   0.000295  -0.000007  -0.000083  -0.000000
    32  Br   0.000121  -0.000474   0.000043  -0.000001  -0.000878  -0.000007
    33  Br   0.000147  -0.000157  -0.000123  -0.000004  -0.000100  -0.000000
    34  Br  -0.005167   0.009662  -0.004132  -0.000048  -0.007578  -0.000014
    35  B    0.001613   0.000357  -0.004080  -0.000096   0.001158  -0.000001
    36  F   -0.001596   0.002398  -0.005744   0.000534   0.003406   0.000004
    37  F   -0.000189  -0.000087   0.000575  -0.000030  -0.000050  -0.000000
    38  F    0.000592  -0.000466   0.001003   0.000380  -0.000196  -0.000000
    39  F   -0.000338   0.000166  -0.000513   0.000027   0.000076   0.000000
              19         20         21         22         23         24
     1  N   -0.026993   0.000264  -0.000445  -0.189943   0.008501   0.035689
     2  C    0.018582  -0.000176   0.000780   0.141868  -0.024511  -0.041014
     3  C   -0.000945  -0.000062  -0.000026   0.000492  -0.007221   0.001712
     4  C   -0.003734   0.000037  -0.000087  -0.010131   0.012450  -0.005022
     5  C    0.003371  -0.000013  -0.000003  -0.005546   0.004176   0.001640
     6  H   -0.000542   0.000001  -0.000005  -0.000348  -0.000278   0.000330
     7  C   -0.001370   0.000006  -0.000037  -0.062697  -0.002352   0.013639
     8  H   -0.000008   0.000000   0.000000   0.000029  -0.000579  -0.000095
     9  C    0.000327  -0.000003   0.000016  -0.004829  -0.000413  -0.000046
    10  H   -0.000019   0.000000  -0.000000  -0.000018  -0.000098   0.000024
    11  H    0.000000  -0.000000   0.000000   0.000497   0.000108  -0.000111
    12  C   -0.034091   0.002439   0.000608   0.062467   0.001653   0.002401
    13  C   -0.103875   0.004962  -0.001248   0.033456  -0.024097  -0.000888
    14  C    0.000119  -0.001884   0.007581   0.011257   0.005069  -0.020609
    15  C    0.087410  -0.002262  -0.000206   0.016450  -0.011290  -0.023417
    16  H   -0.002782   0.000151  -0.000004   0.001611   0.001496   0.000929
    17  C   -0.001264   0.000697  -0.005305  -0.031121   0.000642   0.034034
    18  H    0.000166  -0.000001   0.000044  -0.000683  -0.000172   0.000088
    19  C    0.221558  -0.004491  -0.001975   0.010972  -0.001525  -0.011382
    20  H   -0.004491   0.002919  -0.000003  -0.000003  -0.000024   0.000252
    21  H   -0.001975  -0.000003   0.002380   0.000210   0.000011  -0.000195
    22  C    0.010972  -0.000003   0.000210  -0.022669   0.042139   0.047186
    23  C   -0.001525  -0.000024   0.000011   0.042139   0.203301  -0.061245
    24  C   -0.011382   0.000252  -0.000195   0.047186  -0.061245   0.189449
    25  C    0.003215  -0.000023   0.000004   0.011735  -0.042059   0.012223
    26  H   -0.000070   0.000000  -0.000000  -0.001772  -0.000344   0.000430
    27  C   -0.010567   0.000201  -0.000034  -0.014766   0.047798  -0.052841
    28  H   -0.000109  -0.000000  -0.000001   0.000491   0.000486   0.000091
    29  C    0.000331  -0.000001  -0.000001  -0.032580  -0.047674  -0.030231
    30  H   -0.000003   0.000000  -0.000000   0.000918   0.003303  -0.000772
    31  H    0.000057  -0.000000   0.000000   0.000617  -0.001739   0.003109
    32  Br   0.000014  -0.000000   0.000001   0.000501  -0.000009  -0.000103
    33  Br   0.000024   0.000000   0.000000   0.003450  -0.001351   0.003343
    34  Br  -0.012648  -0.000113   0.000244   0.000708   0.000001  -0.000733
    35  B   -0.001325   0.000023  -0.000001  -0.001235  -0.001395  -0.000230
    36  F   -0.001815   0.000012  -0.000001   0.000226   0.004788   0.003486
    37  F    0.000069  -0.000001   0.000000   0.000198  -0.000596  -0.000121
    38  F    0.000460  -0.000001   0.000000  -0.000675  -0.001968  -0.000096
    39  F   -0.000085   0.000000  -0.000000  -0.000024   0.001402   0.000286
              25         26         27         28         29         30
     1  N   -0.034184   0.000791   0.077316   0.001112   0.000736   0.000116
     2  C    0.033972   0.001046  -0.050411  -0.001717   0.003251  -0.000105
     3  C   -0.004649   0.000951   0.005897  -0.000083  -0.000510   0.000002
     4  C   -0.009615   0.000596   0.023093   0.000295   0.000264   0.000155
     5  C   -0.002952  -0.000539  -0.001135   0.000017   0.000298   0.000007
     6  H   -0.000209   0.000019   0.000108   0.000001  -0.000033   0.000000
     7  C   -0.021680   0.000582   0.012872   0.000073  -0.003633   0.000132
     8  H   -0.000318   0.000011  -0.000043  -0.000002  -0.000048  -0.000001
     9  C    0.005049  -0.000071   0.000672  -0.000014  -0.000197  -0.000007
    10  H   -0.000024   0.000001   0.000004   0.000000  -0.000002   0.000000
    11  H    0.000165  -0.000006  -0.000032  -0.000000   0.000015  -0.000000
    12  C    0.027493  -0.002668  -0.054935   0.000085  -0.003228  -0.000071
    13  C    0.019969  -0.000556  -0.023552  -0.000845   0.008340  -0.000160
    14  C   -0.009955   0.000553   0.001432  -0.000226   0.000403   0.000027
    15  C    0.012075  -0.000238  -0.033182  -0.000385   0.003256  -0.000026
    16  H   -0.000866   0.000026   0.000432   0.000029  -0.000013   0.000001
    17  C   -0.008774   0.000201   0.020643   0.000298   0.000301   0.000005
    18  H   -0.000016   0.000000   0.000039  -0.000001  -0.000015   0.000000
    19  C    0.003215  -0.000070  -0.010567  -0.000109   0.000331  -0.000003
    20  H   -0.000023   0.000000   0.000201  -0.000000  -0.000001   0.000000
    21  H    0.000004  -0.000000  -0.000034  -0.000001  -0.000001  -0.000000
    22  C    0.011735  -0.001772  -0.014766   0.000491  -0.032580   0.000918
    23  C   -0.042059  -0.000344   0.047798   0.000486  -0.047674   0.003303
    24  C    0.012223   0.000430  -0.052841   0.000091  -0.030231  -0.000772
    25  C   -0.049359   0.001509  -0.058532  -0.000313   0.056626  -0.001265
    26  H    0.001509  -0.007165   0.001719   0.000002  -0.001286   0.000100
    27  C   -0.058532   0.001719   0.006758   0.001386   0.039523   0.000021
    28  H   -0.000313   0.000002   0.001386  -0.006998   0.000532  -0.000001
    29  C    0.056626  -0.001286   0.039523   0.000532   0.186156  -0.002263
    30  H   -0.001265   0.000100   0.000021  -0.000001  -0.002263   0.002940
    31  H    0.000465  -0.000004  -0.000924   0.000075  -0.002660  -0.000002
    32  Br  -0.000146   0.000001  -0.000042  -0.000000   0.000006   0.000000
    33  Br  -0.003570  -0.000020  -0.007710   0.000002  -0.017851  -0.000038
    34  Br   0.000043  -0.000001  -0.000737  -0.000009  -0.000017  -0.000000
    35  B    0.000775   0.000067   0.000619   0.000007  -0.000084   0.000016
    36  F   -0.004955   0.000225   0.001853   0.000001  -0.001166   0.000009
    37  F    0.000401   0.000000  -0.000035   0.000000   0.000169  -0.000001
    38  F    0.000885  -0.000128  -0.000305  -0.000003   0.000242  -0.000008
    39  F   -0.000935  -0.000093   0.000144   0.000000  -0.000406  -0.000003
              31         32         33         34         35         36
     1  N   -0.000443  -0.000761  -0.000812  -0.001176   0.001649   0.002945
     2  C    0.000540   0.002588   0.000957   0.001469  -0.002843  -0.008327
     3  C   -0.000014   0.001008   0.000022  -0.000003   0.000816   0.002511
     4  C   -0.000254   0.004966  -0.000656  -0.000207   0.000304   0.002698
     5  C   -0.000000  -0.005923  -0.000019  -0.000206   0.000723   0.000191
     6  H   -0.000000  -0.000023  -0.000001  -0.000006   0.000033   0.000387
     7  C   -0.000045  -0.005923  -0.000768  -0.000114   0.000306   0.001970
     8  H   -0.000000   0.000005  -0.000005  -0.000000  -0.000001  -0.000001
     9  C   -0.000000  -0.013816   0.000000   0.000032  -0.000080  -0.000948
    10  H   -0.000000  -0.000003  -0.000000  -0.000000   0.000009   0.000010
    11  H    0.000000   0.000169   0.000002   0.000000  -0.000004  -0.000001
    12  C    0.000547   0.000911   0.000818   0.000890   0.000769  -0.003911
    13  C    0.000347   0.000121   0.000147  -0.005167   0.001613  -0.001596
    14  C   -0.000120  -0.000474  -0.000157   0.009662   0.000357   0.002398
    15  C    0.000295   0.000043  -0.000123  -0.004132  -0.004080  -0.005744
    16  H   -0.000007  -0.000001  -0.000004  -0.000048  -0.000096   0.000534
    17  C   -0.000083  -0.000878  -0.000100  -0.007578   0.001158   0.003406
    18  H   -0.000000  -0.000007  -0.000000  -0.000014  -0.000001   0.000004
    19  C    0.000057   0.000014   0.000024  -0.012648  -0.001325  -0.001815
    20  H   -0.000000  -0.000000   0.000000  -0.000113   0.000023   0.000012
    21  H    0.000000   0.000001   0.000000   0.000244  -0.000001  -0.000001
    22  C    0.000617   0.000501   0.003450   0.000708  -0.001235   0.000226
    23  C   -0.001739  -0.000009  -0.001351   0.000001  -0.001395   0.004788
    24  C    0.003109  -0.000103   0.003343  -0.000733  -0.000230   0.003486
    25  C    0.000465  -0.000146  -0.003570   0.000043   0.000775  -0.004955
    26  H   -0.000004   0.000001  -0.000020  -0.000001   0.000067   0.000225
    27  C   -0.000924  -0.000042  -0.007710  -0.000737   0.000619   0.001853
    28  H    0.000075  -0.000000   0.000002  -0.000009   0.000007   0.000001
    29  C   -0.002660   0.000006  -0.017851  -0.000017  -0.000084  -0.001166
    30  H   -0.000002   0.000000  -0.000038  -0.000000   0.000016   0.000009
    31  H    0.002620   0.000000   0.000192   0.000002  -0.000013  -0.000001
    32  Br   0.000000   0.040789   0.000000   0.000001   0.000007  -0.000004
    33  Br   0.000192   0.000000   0.059868   0.000001   0.000073  -0.000005
    34  Br   0.000002   0.000001   0.000001   0.045807  -0.000009  -0.000024
    35  B   -0.000013   0.000007   0.000073  -0.000009   0.000219   0.000207
    36  F   -0.000001  -0.000004  -0.000005  -0.000024   0.000207   0.003832
    37  F    0.000000   0.000000  -0.000003   0.000002  -0.000507  -0.000051
    38  F    0.000002   0.000000  -0.000005  -0.000002   0.000695  -0.000894
    39  F   -0.000000   0.000000   0.000002  -0.000001   0.000176   0.000222
              37         38         39
     1  N   -0.000161  -0.001012   0.000289
     2  C    0.000268   0.003194  -0.000308
     3  C   -0.000164  -0.000221   0.000377
     4  C   -0.000032  -0.000763   0.000163
     5  C   -0.000077  -0.000046   0.000018
     6  H    0.000001  -0.000003   0.000005
     7  C   -0.000000  -0.000196   0.000029
     8  H   -0.000000  -0.000000  -0.000000
     9  C   -0.000004   0.000062  -0.000046
    10  H   -0.000000  -0.000000   0.000000
    11  H    0.000000   0.000000  -0.000000
    12  C   -0.000020   0.000199  -0.000346
    13  C   -0.000189   0.000592  -0.000338
    14  C   -0.000087  -0.000466   0.000166
    15  C    0.000575   0.001003  -0.000513
    16  H   -0.000030   0.000380   0.000027
    17  C   -0.000050  -0.000196   0.000076
    18  H   -0.000000  -0.000000   0.000000
    19  C    0.000069   0.000460  -0.000085
    20  H   -0.000001  -0.000001   0.000000
    21  H    0.000000   0.000000  -0.000000
    22  C    0.000198  -0.000675  -0.000024
    23  C   -0.000596  -0.001968   0.001402
    24  C   -0.000121  -0.000096   0.000286
    25  C    0.000401   0.000885  -0.000935
    26  H    0.000000  -0.000128  -0.000093
    27  C   -0.000035  -0.000305   0.000144
    28  H    0.000000  -0.000003   0.000000
    29  C    0.000169   0.000242  -0.000406
    30  H   -0.000001  -0.000008  -0.000003
    31  H    0.000000   0.000002  -0.000000
    32  Br   0.000000   0.000000   0.000000
    33  Br  -0.000003  -0.000005   0.000002
    34  Br   0.000002  -0.000002  -0.000001
    35  B   -0.000507   0.000695   0.000176
    36  F   -0.000051  -0.000894   0.000222
    37  F    0.000577   0.000049  -0.000136
    38  F    0.000049   0.000792  -0.000231
    39  F   -0.000136  -0.000231   0.000674
 Mulliken charges and spin densities:
               1          2
     1  N    0.982479   0.351009
     2  C   -0.245427  -0.020062
     3  C    0.058476   0.090905
     4  C    0.039766   0.089104
     5  C   -0.627911  -0.054102
     6  H    0.198010  -0.004756
     7  C   -0.547249  -0.062301
     8  H    0.163877  -0.004977
     9  C    0.523578   0.119154
    10  H    0.167210   0.002648
    11  H    0.161179   0.002559
    12  C   -0.216911  -0.010965
    13  C   -0.082734   0.094812
    14  C   -0.004107   0.089796
    15  C   -0.526973  -0.063358
    16  H    0.235535  -0.005132
    17  C   -0.476819  -0.058535
    18  H    0.158511  -0.005105
    19  C    0.511854   0.125059
    20  H    0.170271   0.002906
    21  H    0.159974   0.002304
    22  C    0.059794   0.008435
    23  C    0.179318   0.106383
    24  C   -0.128359   0.101189
    25  C   -0.824419  -0.067798
    26  H    0.212983  -0.006129
    27  C   -0.514624  -0.067252
    28  H    0.159319  -0.005724
    29  C    0.556685   0.156551
    30  H    0.170483   0.003027
    31  H    0.159614   0.002556
    32  Br  -0.068041   0.023020
    33  Br  -0.054831   0.035701
    34  Br  -0.068633   0.025917
    35  B    0.997942  -0.001285
    36  F   -0.410949   0.002470
    37  F   -0.363888   0.000045
    38  F   -0.423637   0.001338
    39  F   -0.441350   0.000591
 Sum of Mulliken charges =  -0.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  N    0.982479   0.351009
     2  C   -0.245427  -0.020062
     3  C    0.256486   0.086149
     4  C    0.203644   0.084127
     5  C   -0.460701  -0.051453
     7  C   -0.386070  -0.059741
     9  C    0.523578   0.119154
    12  C   -0.216911  -0.010965
    13  C    0.152801   0.089680
    14  C    0.154405   0.084692
    15  C   -0.356702  -0.060452
    17  C   -0.316844  -0.056230
    19  C    0.511854   0.125059
    22  C    0.059794   0.008435
    23  C    0.392301   0.100254
    24  C    0.030960   0.095465
    25  C   -0.653935  -0.064771
    27  C   -0.355009  -0.064696
    29  C    0.556685   0.156551
    32  Br  -0.068041   0.023020
    33  Br  -0.054831   0.035701
    34  Br  -0.068633   0.025917
    35  B    0.997942  -0.001285
    36  F   -0.410949   0.002470
    37  F   -0.363888   0.000045
    38  F   -0.423637   0.001338
    39  F   -0.441350   0.000591
         Mulliken charges and spin densities condensed to fragments:
      1     -0.641882      0.003160
      2      0.641882      0.996840
 Electronic spatial extent (au):  <R**2>=          20797.2495
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             13.4838    Y=             -0.2729    Z=              2.5229  Tot=             13.7206
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -237.4626   YY=           -176.1690   ZZ=           -177.0509
   XY=              1.6660   XZ=             -9.1747   YZ=             -0.4136
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.5684   YY=             20.7252   ZZ=             19.8433
   XY=              1.6660   XZ=             -9.1747   YZ=             -0.4136
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            303.2592  YYY=             -9.2357  ZZZ=             19.1933  XYY=             42.0678
  XXY=             -3.5195  XXZ=             44.7437  XZZ=             42.5674  YZZ=             14.4887
  YYZ=              3.5843  XYZ=              0.8503
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3529.9389 YYYY=          -8920.9015 ZZZZ=          -8970.9337 XXXY=            161.5584
 XXXZ=           -661.7653 YYYX=            187.7528 YYYZ=             17.9988 ZZZX=           -622.4385
 ZZZY=            -12.6787 XXYY=          -2015.5099 XXZZ=          -2049.8207 YYZZ=          -2995.0560
 XXYZ=              5.6289 YYXZ=            -77.4697 ZZXY=             33.8929
 N-N= 3.857215189567D+03 E-N=-2.891871037433D+04  KE= 8.881196467366D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  N(14)              0.05156      16.65922       5.94442       5.55692
     2  C(13)             -0.01707     -19.19201      -6.84819      -6.40177
     3  C(13)              0.00760       8.53958       3.04713       2.84850
     4  C(13)              0.00679       7.62809       2.72189       2.54446
     5  C(13)             -0.00696      -7.82108      -2.79076      -2.60883
     6  H(1)              -0.00129      -5.74968      -2.05163      -1.91789
     7  C(13)             -0.00688      -7.72907      -2.75792      -2.57814
     8  H(1)              -0.00114      -5.08021      -1.81275      -1.69458
     9  C(13)              0.00962      10.80986       3.85723       3.60578
    10  H(1)               0.00076       3.40544       1.21515       1.13593
    11  H(1)               0.00072       3.20540       1.14377       1.06921
    12  C(13)             -0.01672     -18.79229      -6.70556      -6.26843
    13  C(13)              0.00736       8.27603       2.95309       2.76059
    14  C(13)              0.00681       7.65265       2.73065       2.55265
    15  C(13)             -0.00738      -8.29744      -2.96073      -2.76773
    16  H(1)              -0.00133      -5.93440      -2.11754      -1.97950
    17  C(13)             -0.00681      -7.65032      -2.72983      -2.55187
    18  H(1)              -0.00119      -5.31953      -1.89814      -1.77440
    19  C(13)              0.01004      11.29166       4.02915       3.76649
    20  H(1)               0.00083       3.71426       1.32534       1.23895
    21  H(1)               0.00064       2.85321       1.01810       0.95173
    22  C(13)             -0.01664     -18.71171      -6.67680      -6.24155
    23  C(13)              0.00798       8.96775       3.19992       2.99132
    24  C(13)              0.00649       7.29318       2.60239       2.43274
    25  C(13)             -0.00864      -9.71814      -3.46767      -3.24162
    26  H(1)              -0.00156      -6.98717      -2.49320      -2.33067
    27  C(13)             -0.00805      -9.04931      -3.22902      -3.01853
    28  H(1)              -0.00131      -5.87217      -2.09534      -1.95875
    29  C(13)              0.01202      13.50820       4.82006       4.50585
    30  H(1)               0.00086       3.86045       1.37751       1.28771
    31  H(1)               0.00071       3.16872       1.13068       1.05697
    32  Br(79)             0.00251       2.82137       1.00674       0.94111
    33  Br(79)             0.00327       3.67256       1.31046       1.22503
    34  Br(79)             0.00265       2.98023       1.06342       0.99410
    35  B(11)             -0.00003      -0.03808      -0.01359      -0.01270
    36  F(19)             -0.00010      -0.43032      -0.15355      -0.14354
    37  F(19)              0.00001       0.05732       0.02045       0.01912
    38  F(19)              0.00039       1.63538       0.58355       0.54551
    39  F(19)              0.00011       0.47267       0.16866       0.15767
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.935656     -0.470345     -0.465311
     2   Atom       -0.000693     -0.008330      0.009023
     3   Atom        0.006702      0.011771     -0.018474
     4   Atom        0.004604      0.035544     -0.040148
     5   Atom       -0.020909      0.001440      0.019469
     6   Atom        0.000015      0.002329     -0.002344
     7   Atom       -0.020247      0.003548      0.016699
     8   Atom       -0.000070     -0.000389      0.000459
     9   Atom        0.070621     -0.016258     -0.054363
    10   Atom       -0.001018      0.000421      0.000597
    11   Atom       -0.001052     -0.000844      0.001896
    12   Atom        0.007513      0.011407     -0.018920
    13   Atom       -0.010511     -0.053343      0.063854
    14   Atom       -0.007248     -0.048619      0.055867
    15   Atom       -0.015337      0.025841     -0.010504
    16   Atom        0.001327     -0.002461      0.001134
    17   Atom       -0.013459      0.020330     -0.006871
    18   Atom        0.000878     -0.002539      0.001661
    19   Atom        0.052296     -0.068685      0.016389
    20   Atom       -0.000838      0.002085     -0.001246
    21   Atom       -0.000541      0.001435     -0.000894
    22   Atom        0.019281     -0.015527     -0.003753
    23   Atom        0.012788      0.038185     -0.050972
    24   Atom        0.016060      0.011627     -0.027686
    25   Atom       -0.027558      0.004715      0.022843
    26   Atom       -0.000177     -0.000755      0.000932
    27   Atom       -0.021717      0.002737      0.018980
    28   Atom        0.000601      0.002837     -0.003438
    29   Atom        0.098705     -0.023676     -0.075029
    30   Atom       -0.001241     -0.001177      0.002418
    31   Atom       -0.000879      0.000598      0.000281
    32   Atom        0.162989      0.001505     -0.164494
    33   Atom        0.264906     -0.024570     -0.240336
    34   Atom        0.120787     -0.236533      0.115745
    35   Atom        0.002585     -0.001326     -0.001259
    36   Atom        0.004486     -0.003130     -0.001356
    37   Atom        0.000970     -0.001143      0.000173
    38   Atom        0.007386     -0.003921     -0.003465
    39   Atom        0.005300     -0.002555     -0.002744
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.037210     -0.092000     -0.002513
     2   Atom        0.012282     -0.007488      0.013677
     3   Atom       -0.062316      0.040340     -0.045947
     4   Atom       -0.066786      0.027604     -0.031230
     5   Atom        0.028702     -0.011294      0.010188
     6   Atom        0.005082     -0.001045     -0.001546
     7   Atom        0.024073     -0.014202      0.010364
     8   Atom        0.003262     -0.003800     -0.002492
     9   Atom       -0.087857      0.041673     -0.022365
    10   Atom        0.001481      0.000001      0.001554
    11   Atom        0.000982     -0.000977      0.000684
    12   Atom        0.003821      0.005339     -0.002329
    13   Atom       -0.004173     -0.071304      0.012693
    14   Atom        0.007206     -0.067183     -0.016823
    15   Atom       -0.003170      0.034436      0.002099
    16   Atom       -0.001867      0.005219     -0.001471
    17   Atom        0.002016      0.026393     -0.001162
    18   Atom        0.001980      0.005113      0.001255
    19   Atom        0.003896     -0.109426     -0.003221
    20   Atom       -0.000814      0.001303     -0.000812
    21   Atom        0.000434      0.001623      0.000575
    22   Atom        0.002008      0.002993     -0.009122
    23   Atom        0.084122      0.033525      0.037253
    24   Atom        0.073284      0.044570      0.046951
    25   Atom       -0.032184     -0.016492     -0.011560
    26   Atom       -0.003374     -0.005391      0.004287
    27   Atom       -0.027111     -0.007838     -0.007577
    28   Atom       -0.006071     -0.001006      0.001966
    29   Atom        0.113604      0.049645      0.025235
    30   Atom       -0.001127     -0.001240     -0.000614
    31   Atom       -0.002149     -0.000486     -0.001017
    32   Atom       -0.228201      0.102322     -0.105619
    33   Atom        0.334373      0.148787      0.141697
    34   Atom        0.011480     -0.283377     -0.010454
    35   Atom        0.000065      0.000435     -0.000159
    36   Atom        0.000538     -0.002425     -0.000251
    37   Atom        0.000276     -0.000161     -0.000268
    38   Atom        0.005824      0.005748      0.001914
    39   Atom       -0.000459      0.000025     -0.000123
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.4714   -18.181    -6.487    -6.065  0.0269  0.7134  0.7003
     1 N(14)  Bbb    -0.4712   -18.175    -6.485    -6.063  0.0650 -0.7003  0.7109
              Bcc     0.9427    36.356    12.973    12.127  0.9975  0.0264 -0.0652
 
              Baa    -0.0245    -3.290    -1.174    -1.098 -0.5166  0.7463 -0.4196
     2 C(13)  Bbb     0.0079     1.065     0.380     0.355  0.8542  0.4830 -0.1926
              Bcc     0.0166     2.225     0.794     0.742 -0.0589  0.4579  0.8870
 
              Baa    -0.0543    -7.290    -2.601    -2.432  0.5164  0.7605  0.3937
     3 C(13)  Bbb    -0.0481    -6.460    -2.305    -2.155 -0.5986 -0.0083  0.8010
              Bcc     0.1025    13.750     4.906     4.587 -0.6125  0.6493 -0.4510
 
              Baa    -0.0533    -7.156    -2.554    -2.387 -0.4705 -0.0439  0.8813
     4 C(13)  Bbb    -0.0476    -6.385    -2.278    -2.130  0.6470  0.6620  0.3784
              Bcc     0.1009    13.542     4.832     4.517 -0.6000  0.7482 -0.2831
 
              Baa    -0.0441    -5.919    -2.112    -1.975  0.7991 -0.5551  0.2309
     5 C(13)  Bbb     0.0198     2.663     0.950     0.888  0.5852  0.6299 -0.5107
              Bcc     0.0243     3.257     1.162     1.086  0.1381  0.5432  0.8282
 
              Baa    -0.0041    -2.164    -0.772    -0.722  0.7653 -0.6349 -0.1061
     6 H(1)   Bbb    -0.0027    -1.445    -0.516    -0.482  0.2085  0.0886  0.9740
              Bcc     0.0068     3.609     1.288     1.204  0.6090  0.7675 -0.2002
 
              Baa    -0.0406    -5.444    -1.943    -1.816  0.8087 -0.5101  0.2929
     7 C(13)  Bbb     0.0181     2.430     0.867     0.811  0.5832  0.7601 -0.2866
              Bcc     0.0225     3.014     1.076     1.005 -0.0764  0.4026  0.9122
 
              Baa    -0.0039    -2.098    -0.749    -0.700  0.7918 -0.4112  0.4517
     8 H(1)   Bbb    -0.0025    -1.330    -0.475    -0.444  0.0163  0.7535  0.6573
              Bcc     0.0064     3.428     1.223     1.144  0.6106  0.5130 -0.6033
 
              Baa    -0.0722    -9.688    -3.457    -3.231  0.5616  0.7167 -0.4135
     9 C(13)  Bbb    -0.0647    -8.676    -3.096    -2.894  0.0388  0.4764  0.8784
              Bcc     0.1368    18.363     6.552     6.125  0.8265 -0.5093  0.2397
 
              Baa    -0.0022    -1.192    -0.425    -0.398  0.7296 -0.5996  0.3290
    10 H(1)   Bbb    -0.0002    -0.089    -0.032    -0.030 -0.6086 -0.3499  0.7121
              Bcc     0.0024     1.281     0.457     0.427  0.3119  0.7198  0.6202
 
              Baa    -0.0023    -1.213    -0.433    -0.404  0.7263 -0.6305  0.2737
    11 H(1)   Bbb     0.0000     0.017     0.006     0.006  0.6424  0.7643  0.0562
              Bcc     0.0022     1.196     0.427     0.399 -0.2446  0.1350  0.9602
 
              Baa    -0.0202    -2.717    -0.970    -0.906 -0.2007  0.0959  0.9749
    12 C(13)  Bbb     0.0065     0.869     0.310     0.290  0.8186 -0.5302  0.2207
              Bcc     0.0138     1.848     0.659     0.616  0.5381  0.8424  0.0279
 
              Baa    -0.0571    -7.661    -2.734    -2.555 -0.5409  0.7417 -0.3967
    13 C(13)  Bbb    -0.0510    -6.850    -2.444    -2.285  0.6646  0.6659  0.3389
              Bcc     0.1081    14.511     5.178     4.840 -0.5155  0.0804  0.8531
 
              Baa    -0.0533    -7.154    -2.553    -2.386  0.5021  0.7531  0.4251
    14 C(13)  Bbb    -0.0474    -6.362    -2.270    -2.122  0.6831 -0.6468  0.3390
              Bcc     0.1007    13.516     4.823     4.508 -0.5303 -0.1201  0.8393
 
              Baa    -0.0476    -6.392    -2.281    -2.132  0.7308  0.0510 -0.6807
    15 C(13)  Bbb     0.0215     2.887     1.030     0.963  0.6700  0.1369  0.7296
              Bcc     0.0261     3.505     1.251     1.169 -0.1304  0.9893 -0.0659
 
              Baa    -0.0041    -2.162    -0.772    -0.721  0.7176  0.2358 -0.6553
    16 H(1)   Bbb    -0.0030    -1.593    -0.568    -0.531 -0.0011  0.9413  0.3376
              Bcc     0.0070     3.755     1.340     1.253  0.6964 -0.2415  0.6758
 
              Baa    -0.0369    -4.945    -1.765    -1.650  0.7492 -0.0398 -0.6611
    17 C(13)  Bbb     0.0164     2.198     0.784     0.733  0.6539 -0.1138  0.7480
              Bcc     0.0205     2.747     0.980     0.916  0.1050  0.9927  0.0592
 
              Baa    -0.0042    -2.226    -0.794    -0.743  0.7141 -0.4613 -0.5266
    18 H(1)   Bbb    -0.0028    -1.477    -0.527    -0.493  0.2021  0.8560 -0.4758
              Bcc     0.0069     3.703     1.321     1.235  0.6703  0.2333  0.7045
 
              Baa    -0.0765   -10.272    -3.665    -3.426  0.6475 -0.0087  0.7620
    19 C(13)  Bbb    -0.0688    -9.233    -3.294    -3.080 -0.0124  0.9997  0.0219
              Bcc     0.1454    19.505     6.960     6.506  0.7620  0.0236 -0.6472
 
              Baa    -0.0024    -1.261    -0.450    -0.421 -0.6427  0.0222  0.7658
    20 H(1)   Bbb    -0.0003    -0.148    -0.053    -0.050  0.6956  0.4358  0.5711
              Bcc     0.0026     1.409     0.503     0.470 -0.3211  0.8998 -0.2955
 
              Baa    -0.0024    -1.256    -0.448    -0.419 -0.6611 -0.0379  0.7493
    21 H(1)   Bbb     0.0004     0.226     0.081     0.075  0.6301 -0.5702  0.5271
              Bcc     0.0019     1.030     0.368     0.344  0.4073  0.8206  0.4008
 
              Baa    -0.0208    -2.785    -0.994    -0.929 -0.0798  0.8724  0.4822
    22 C(13)  Bbb     0.0011     0.143     0.051     0.048 -0.0889 -0.4880  0.8683
              Bcc     0.0197     2.642     0.943     0.881  0.9928  0.0264  0.1165
 
              Baa    -0.0654    -8.783    -3.134    -2.930 -0.3123 -0.0865  0.9460
    23 C(13)  Bbb    -0.0594    -7.970    -2.844    -2.658  0.7124 -0.6802  0.1730
              Bcc     0.1248    16.753     5.978     5.588  0.6285  0.7279  0.2741
 
              Baa    -0.0609    -8.173    -2.916    -2.726 -0.4557  0.7602 -0.4631
    24 C(13)  Bbb    -0.0553    -7.425    -2.650    -2.477 -0.6079  0.1143  0.7858
              Bcc     0.1162    15.598     5.566     5.203  0.6503  0.6396  0.4100
 
              Baa    -0.0528    -7.081    -2.527    -2.362  0.8203  0.5109  0.2570
    25 C(13)  Bbb     0.0243     3.255     1.161     1.086 -0.5684  0.7782  0.2670
              Bcc     0.0285     3.827     1.365     1.276 -0.0636 -0.3651  0.9288
 
              Baa    -0.0051    -2.734    -0.976    -0.912  0.6488 -0.2152  0.7299
    26 H(1)   Bbb    -0.0038    -2.002    -0.714    -0.668  0.5003  0.8434 -0.1960
              Bcc     0.0089     4.736     1.690     1.580 -0.5734  0.4923  0.6548
 
              Baa    -0.0411    -5.520    -1.970    -1.841  0.8237  0.5393  0.1754
    27 C(13)  Bbb     0.0185     2.478     0.884     0.827 -0.5112  0.5724  0.6411
              Bcc     0.0227     3.042     1.085     1.015  0.2454 -0.6177  0.7471
 
              Baa    -0.0047    -2.515    -0.897    -0.839  0.6243  0.6243 -0.4697
    28 H(1)   Bbb    -0.0036    -1.908    -0.681    -0.636  0.4700  0.1801  0.8641
              Bcc     0.0083     4.422     1.578     1.475 -0.6240  0.7602  0.1810
 
              Baa    -0.0936   -12.566    -4.484    -4.192 -0.5340  0.6914  0.4867
    29 C(13)  Bbb    -0.0851   -11.416    -4.073    -3.808  0.0946 -0.5231  0.8470
              Bcc     0.1787    23.982     8.557     8.000  0.8402  0.4983  0.2139
 
              Baa    -0.0027    -1.431    -0.510    -0.477  0.7219  0.6441  0.2531
    30 H(1)   Bbb    -0.0001    -0.072    -0.026    -0.024 -0.6356  0.7617 -0.1255
              Bcc     0.0028     1.503     0.536     0.501 -0.2736 -0.0703  0.9593
 
              Baa    -0.0027    -1.463    -0.522    -0.488  0.7513  0.5796  0.3157
    31 H(1)   Bbb     0.0004     0.237     0.085     0.079 -0.4236  0.0567  0.9041
              Bcc     0.0023     1.225     0.437     0.409 -0.5061  0.8129 -0.2881
 
              Baa    -0.2162   -29.004   -10.349    -9.675  0.0524  0.4797  0.8758
    32 Br(79) Bbb    -0.1477   -19.814    -7.070    -6.609  0.6242  0.6689 -0.4037
              Bcc     0.3639    48.818    17.420    16.284  0.7795 -0.5679  0.2644
 
              Baa    -0.3117   -41.808   -14.918   -13.945  0.0744 -0.5096  0.8572
    33 Br(79) Bbb    -0.2255   -30.251   -10.794   -10.091 -0.5923  0.6689  0.4491
              Bcc     0.5372    72.058    25.712    24.036  0.8023  0.5411  0.2521
 
              Baa    -0.2369   -31.779   -11.340   -10.600 -0.0237  0.9997  0.0106
    34 Br(79) Bbb    -0.1651   -22.148    -7.903    -7.388  0.7037  0.0091  0.7104
              Bcc     0.4020    53.927    19.243    17.988  0.7101  0.0243 -0.7037
 
              Baa    -0.0015    -0.254    -0.091    -0.085 -0.0844  0.7275  0.6809
    35 B(11)  Bbb    -0.0012    -0.197    -0.070    -0.066 -0.0724 -0.6860  0.7240
              Bcc     0.0026     0.451     0.161     0.150  0.9938  0.0118  0.1106
 
              Baa    -0.0032    -1.594    -0.569    -0.532 -0.0458  0.9960  0.0762
    36 F(19)  Bbb    -0.0022    -1.119    -0.399    -0.373  0.3431 -0.0560  0.9376
              Bcc     0.0054     2.713     0.968     0.905  0.9382  0.0691 -0.3392
 
              Baa    -0.0012    -0.614    -0.219    -0.205 -0.1104  0.9783  0.1754
    37 F(19)  Bbb     0.0002     0.086     0.031     0.029  0.2436 -0.1445  0.9591
              Bcc     0.0011     0.527     0.188     0.176  0.9636  0.1486 -0.2224
 
              Baa    -0.0066    -3.327    -1.187    -1.110 -0.4932  0.7480  0.4441
    38 F(19)  Bbb    -0.0056    -2.791    -0.996    -0.931 -0.1119 -0.5609  0.8203
              Bcc     0.0122     6.118     2.183     2.041  0.8627  0.3548  0.3603
 
              Baa    -0.0028    -1.411    -0.504    -0.471  0.0240  0.4712  0.8817
    39 F(19)  Bbb    -0.0025    -1.264    -0.451    -0.422  0.0532  0.8801 -0.4718
              Bcc     0.0053     2.675     0.955     0.892  0.9983 -0.0582  0.0039
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul  9 16:02:28 2025, MaxMem=  6442450944 cpu:              38.8 elap:               3.2

## Split Here ##
 (Enter Path/To/Where/gaussian/lives/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues -- -101.47018-101.46729 -77.15019 -14.39623 -10.27760
 Alpha  occ. eigenvalues --  -10.24408 -10.24237 -10.22882 -10.22731 -10.22710
 Alpha  occ. eigenvalues --   -0.27856  -0.27499  -0.26876  -0.26798  -0.26092
 Alpha  occ. eigenvalues --   -0.25958  -0.25792  -0.24522  -0.23903  -0.20463
 Alpha virt. eigenvalues --   -0.09954  -0.05704  -0.05180  -0.04831  -0.03815
 Alpha virt. eigenvalues --   -0.02734  -0.01438  -0.01307  -0.01273  -0.00567
 Alpha virt. eigenvalues --   -0.00312   0.00017   0.00383   0.01224   0.01410
 Alpha virt. eigenvalues --    0.01795   0.02130   0.02445   0.02824   0.02970
 Alpha virt. eigenvalues --    0.03324   0.03537   0.03876   0.03988   0.04307
 Alpha virt. eigenvalues --    3.83707   3.89035   3.89569  43.78897  43.89659
 Alpha virt. eigenvalues --   43.95697  87.98565
  Beta  occ. eigenvalues -- -101.46821-101.46684 -77.14951 -14.39188 -10.27758
  Beta  occ. eigenvalues --  -10.24387 -10.24235 -10.22890 -10.22713 -10.22704
  Beta  occ. eigenvalues --  -10.22577 -10.22493 -10.22337 -10.22264 -10.21762
  Beta  occ. eigenvalues --  -10.21467 -10.21276 -10.21272 -10.21212 -10.21119
  Beta  occ. eigenvalues --  -10.20983 -10.20917 -10.20803 -10.20675 -10.20486
  Beta  occ. eigenvalues --  -10.20358 -10.19939 -10.18554 -10.18527 -10.18111
  Beta  occ. eigenvalues --  -10.18009 -10.18004  -9.39432  -9.39358  -7.15359
  Beta  occ. eigenvalues --   -7.15311  -7.15017  -7.14974  -7.14928  -7.14879
  Beta  occ. eigenvalues --   -6.62584  -4.78772  -4.78729  -4.78511  -4.19286
  Beta  occ. eigenvalues --   -0.25582  -0.25368  -0.24469  -0.23408
  Beta virt. eigenvalues --   -0.13797  -0.09581  -0.05613  -0.05113  -0.04618
  Beta virt. eigenvalues --   -0.03770  -0.02707  -0.01269  -0.01242  -0.01179
  Beta virt. eigenvalues --   -0.00415  -0.00217   0.00101   0.00418   0.01291
  Beta virt. eigenvalues --    0.01482   0.01817   0.02199   0.02457   0.02901
  Beta virt. eigenvalues --    0.07178   0.07360   0.07629   0.07827   0.07983
  Beta virt. eigenvalues --    3.71816   3.83721   3.89039   3.89574  43.78516
  Beta virt. eigenvalues --   43.88806  43.95098  87.96883
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  Au   0.029504   0.320714
     2  P    0.624303   0.179243
     3  Cl  -0.594574   0.070433
     4  Cl  -0.591276   0.241521
    56  C   -0.477657  -0.001244
    57  H    0.153304   0.000206
    58  H    0.172122   0.000933
    59  H    0.155406   0.000335
 Sum of Mulliken charges =  -0.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  Au   0.029504   0.320714
     2  P    0.624303   0.179243
     3  Cl  -0.594574   0.070433
     4  Cl  -0.591276   0.241521
    45  C    0.405163   0.018296
    48  C   -0.196362   0.002904
    52  C   -0.081625  -0.004627
    56  C    0.003176   0.000230
 Electronic spatial extent (au):  <R**2>=         193948.9302
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             16.0169    Y=              7.2103    Z=             -4.8243  Tot=             18.2155
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -114.3241   YY=            -77.0300   ZZ=           -310.6058
   XY=            155.0700   XZ=            150.0376   YZ=             29.9649
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             52.9959   YY=             90.2899   ZZ=           -143.2858
   XY=            155.0700   XZ=            150.0376   YZ=             29.9649
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          -2256.2390  YYY=          -3342.7204  ZZZ=          -7834.1392  XYY=            630.1676
  XXY=           -782.8554  XXZ=          -1126.4597  XZZ=            514.9500  YZZ=          -1892.1235
  YYZ=          -1147.7565  XYZ=           1490.1310
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -26399.9123 YYYY=         -70665.5825 ZZZZ=        -154489.3330 XXXY=         -16816.1654
 XXXZ=         -22735.5862 YYYX=          -6491.6109 YYYZ=         -35098.7833 ZZZX=         -13832.8981
 ZZZY=         -56373.1963 XXYY=         -10777.0362 XXZZ=         -17068.4618 YYZZ=         -32435.6683
 XXYZ=          -6686.5353 YYXZ=           5930.4747 ZZXY=           6949.2193
 N-N= 4.294340455848D+03 E-N=-1.450796870929D+04  KE= 2.434142686513D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Au(197             0.00001       0.00044       0.00016       0.00015
     2  P(31)              0.14729     266.74859      95.18253      88.97775
     3  Cl(35)             0.01595       6.99442       2.49578       2.33309
     4  Cl(35)             0.11089      48.61949      17.34864      16.21772
    56  C(13)             -0.00045      -0.50188      -0.17908      -0.16741
    57  H(1)               0.00009       0.39765       0.14189       0.13264
    58  H(1)               0.00048       2.12636       0.75874       0.70928
    59  H(1)               0.00017       0.76697       0.27367       0.25583
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.052597     -0.074778      0.022182
     2   Atom        0.008090     -0.054681      0.046591
     3   Atom       -0.172636     -0.175561      0.348196
     4   Atom        0.580714     -0.711219      0.130504
    57   Atom       -0.000298      0.000147      0.000151
    58   Atom       -0.000288      0.000475     -0.000188
    59   Atom       -0.000282      0.000544     -0.000262
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.050653      0.007550     -0.103570
     2   Atom        0.126619     -0.185086     -0.139671
     3   Atom        0.019944     -0.127147     -0.106214
    57   Atom       -0.000227      0.000205     -0.000547
    58   Atom        0.000012      0.000046     -0.000591
    59   Atom       -0.000333      0.000132     -0.000321
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.1515    -1.429    -0.510    -0.477 -0.2253  0.8324  0.5063
     1 Au(197 Bbb     0.0520     0.490     0.175     0.164  0.8477 -0.0886  0.5230
              Bcc     0.0995     0.939     0.335     0.313 -0.4802 -0.5470  0.6857
 
              Baa    -0.1588   -34.325   -12.248   -11.450  0.7620 -0.0621  0.6445
     2 P(31)  Bbb    -0.1519   -32.842   -11.719   -10.955 -0.2546  0.8865  0.3864
              Bcc     0.3107    67.167    23.967    22.405 -0.5954 -0.4585  0.6597
 
              Baa    -0.0004    -0.218    -0.078    -0.073  0.5352  0.6938  0.4819
    57 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.7997 -0.2322 -0.5538
              Bcc     0.0008     0.417     0.149     0.139 -0.2723  0.6817 -0.6791
 
              Baa    -0.0005    -0.289    -0.103    -0.097 -0.1766  0.4961  0.8501
    58 H(1)   Bbb    -0.0003    -0.149    -0.053    -0.050  0.9842  0.0989  0.1467
              Bcc     0.0008     0.439     0.156     0.146 -0.0113  0.8626 -0.5057
 
              Baa    -0.0004    -0.218    -0.078    -0.073  0.8828  0.1598 -0.4417
    59 H(1)   Bbb    -0.0004    -0.197    -0.070    -0.066  0.3439  0.4206  0.8395
              Bcc     0.0008     0.415     0.148     0.138 -0.3199  0.8931 -0.3164
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Mar  4 11:22:52 2025, MaxMem=  6442450944 cpu:               9.5 elap:               0.5