
Spartan '04 Fast HF Program:  (PC/x86)                     Release  121        
  Calculation started: Sun Dec 11 21:05:22 2005  

  3,3-DIMETHYLHEXANE                                                         

  Run type: Geometry optimization
  Model: RHF/STO-3G         
  Number of shells:  34
    26 S shells
     8 SP shells
  Number of basis functions:  58
  Number of electrons:        66
  Number of heavy atoms:       8
  Number of hydrogens:        18
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1
  Memory model: incore    16.0 Mb

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  72 degrees of freedom
   Hessian from  STO-3G    calculation used.
                        Max.      Max.        Neg. 
 Cycle     Energy       Grad.     Dist.       Eigen
     1   -309.7800471   0.00022   0.00038
     2   -309.7800474   0.00018   0.00009

3,3-DIMETHYLHEXANE                                                             


  E(HF)  =    -309.7800474 a.u.
  Reason for exit: Successful completion
  Fast HF Program CPU Time : 000:00:06.6
  Fast HF Program Wall Time: 000:00:09.2
Spartan '04 Quantum Mechanics Program:  (PC/x86)           Release  121

Job type: Frequency calculation.
Method: RHF
Basis set: STO-3G
Number of shells: 34
Number of basis functions: 58

SCF model:
 A restricted Hartree-Fock SCF calculation will be
 performed using Pulay DIIS extrapolation

 SCF total energy:    -309.7800473 hartrees
  Reason for exit: Sucessful completion
  Quantum Mechanics Program CPU Time : 000:01:12.9
  Quantum Mechanics Program Wall Time: 000:01:20.5

Spartan '04 Semi-Empirical Program:  (PC/x86)                    Release  121  
    Semi-empirical Property Calculation 

  3,3-DIMETHYLHEXANE                                                         

  Guess from Archive
    
  Energy Due to Solvation
   Solvation Energy SM5.4/A          2.367
  Memory Used:          1.249 Mb
  Reason for exit: Successful completion
  Semi-Empirical Program CPU Time : 000:00:00.1
  Semi-Empirical Program Wall Time: 000:00:00.1

Spartan '04 Properties Program:  (PC/x86)                        Release  121  
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1
  Electrons:          66

                     Cartesian Coordinates (Angstroms)
       Atom            X             Y             Z     
    ---------    ------------- ------------- -------------

  1 C  C3          -1.2736873     0.7263763    -0.8110086
  2 H  H3          -0.6603583     0.8171437    -1.7042553
  3 C  C4          -0.7699452    -0.4917926     0.0236576
  4 C  C5           0.6660195    -0.2772885     0.5953926
  5 H  H20         -2.2836509     0.5033222    -1.1494679
  6 C  C6           1.7750342     0.0277542    -0.4375743
  7 H  H7           1.5375952     0.9385661    -0.9816903
  8 H  H8           1.8369654    -0.7771404    -1.1657678
  9 C  C8          -1.7234884    -0.7500417     1.2214061
 10 H  H16         -1.4326793    -1.6552081     1.7456738
 11 H  H15         -2.7462592    -0.8714309     0.8777982
 12 H  H17         -1.6965816     0.0705746     1.9303181
 13 H  H13          0.9436458    -1.1755209     1.1433801
 14 C  C7          -0.8023873    -1.7435730    -0.8941175
 15 H  H5          -0.2047233    -1.5939218    -1.7866755
 16 H  H9          -1.8206131    -1.9553241    -1.2052131
 17 H  H11         -0.4208505    -2.6138490    -0.3692670
 18 C  C1           3.1500605     0.1952615     0.2400963
 19 H  H2           3.4322940    -0.7106911     0.7687170
 20 H  H1           3.1301681     1.0124037     0.9554712
 21 H  H19          3.9160745     0.4097634    -0.4993777
 22 H  H14          0.6364865     0.5316480     1.3213144
 23 C  C2          -1.2909175     2.0865466    -0.0845018
 24 H  H4          -1.6695768     2.8525186    -0.7548382
 25 H  H6          -0.2959638     2.3820497     0.2308582
 26 H  H10         -1.9326611     2.0618535     0.7896714

  Point Group = C1  Order =  1 Nsymop =  1

  Closed-Shell Molecular Orbital Coefficients

  MO:                   1          2          3          4          5
  Eigenvalues:     -11.05016  -11.03660  -11.03355  -11.03118  -11.03041
         (ev):    -300.69019 -300.32120 -300.23831 -300.17381 -300.15298

                        A          A          A          A          A 
   1 C3    S        -0.00921   -0.00098    0.99078   -0.00038    0.00913
   2 C3    S        -0.00579   -0.00004    0.03733   -0.00001    0.00050
   3 C3    PX       -0.00134   -0.00002   -0.00034    0.00000   -0.00014
   4 C3    PY        0.00321    0.00003    0.00026    0.00000    0.00003
   5 C3    PZ       -0.00222    0.00001   -0.00074    0.00000   -0.00002
   6 H3    S         0.00008    0.00004   -0.00706   -0.00002   -0.00009
   7 C4    S         0.99192    0.00119    0.00998   -0.00006    0.00869
   8 C4    S         0.03600    0.00031   -0.00488    0.00019   -0.00500
   9 C4    PX       -0.00019    0.00011    0.00132    0.00012   -0.00377
  10 C4    PY       -0.00026    0.00002   -0.00322    0.00002   -0.00064
  11 C4    PZ        0.00005    0.00010    0.00217    0.00009   -0.00143
  12 C5    S        -0.00770   -0.02464   -0.01014   -0.04967    0.99010
  13 C5    S        -0.00573   -0.00648   -0.00034   -0.00192    0.03690
  14 C5    PX        0.00380   -0.00300    0.00002   -0.00020    0.00023
  15 C5    PY        0.00056   -0.00082   -0.00012   -0.00003   -0.00010
  16 C5    PZ        0.00153    0.00280    0.00007   -0.00008    0.00094
  17 H20   S         0.00008    0.00000   -0.00706    0.00000   -0.00019
  18 C6    S        -0.00140    0.99121    0.00073    0.02759    0.02704
  19 C6    S         0.00012    0.03758    0.00011   -0.00423   -0.00479
  20 C6    PX        0.00001    0.00009   -0.00001   -0.00389    0.00283
  21 C6    PY       -0.00001    0.00006   -0.00003   -0.00050    0.00081
  22 C6    PZ        0.00008   -0.00039    0.00002   -0.00170   -0.00288
  23 H7    S        -0.00002   -0.00706   -0.00003   -0.00014   -0.00016
  24 H8    S        -0.00004   -0.00706    0.00002   -0.00014   -0.00015
  25 C8    S        -0.00569   -0.00058   -0.00467    0.00025   -0.00889
  26 C8    S        -0.00580   -0.00010   -0.00015    0.00000   -0.00034
  27 C8    PX       -0.00255   -0.00008    0.00008    0.00001   -0.00021
  28 C8    PY       -0.00070   -0.00001   -0.00018    0.00000   -0.00002
  29 C8    PZ        0.00325    0.00002    0.00010    0.00001   -0.00013
  30 H16   S         0.00008    0.00000   -0.00010    0.00000    0.00012
  31 H15   S         0.00009   -0.00001    0.00005    0.00001   -0.00008
  32 H17   S         0.00008    0.00000    0.00001    0.00000    0.00011
  33 H13   S         0.00007    0.00020   -0.00005    0.00035   -0.00706
  34 C7    S        -0.00571   -0.00017   -0.00534    0.00022   -0.00774
  35 C7    S        -0.00580   -0.00002   -0.00021    0.00001   -0.00026
  36 C7    PX       -0.00011    0.00000    0.00009    0.00000   -0.00020
  37 C7    PY       -0.00336   -0.00002   -0.00016    0.00000   -0.00002
  38 C7    PZ       -0.00249    0.00003    0.00015    0.00000   -0.00004
  39 H5    S         0.00008    0.00010    0.00008   -0.00002    0.00004
  40 H9    S         0.00008    0.00000    0.00010    0.00000   -0.00008
  41 H11   S         0.00009    0.00002   -0.00010    0.00000    0.00006
  42 C1    S        -0.00032   -0.02790   -0.00017    0.99034    0.04902
  43 C1    S        -0.00008   -0.00671   -0.00002    0.03758    0.00180
  44 C1    PX        0.00007    0.00376    0.00000    0.00054    0.00017
  45 C1    PY        0.00001    0.00045    0.00001    0.00007    0.00004
  46 C1    PZ       -0.00002    0.00188    0.00001    0.00027   -0.00009
  47 H2    S         0.00000    0.00024    0.00000   -0.00701   -0.00031
  48 H1    S         0.00000    0.00024    0.00000   -0.00701   -0.00031
  49 H19   S        -0.00001    0.00030    0.00000   -0.00701   -0.00047
  50 H14   S         0.00007    0.00019    0.00005    0.00035   -0.00706
  51 C2    S        -0.00102    0.00065   -0.04523   -0.00034   -0.01910
  52 C2    S         0.00013    0.00003   -0.00733   -0.00002   -0.00076
  53 C2    PX       -0.00003    0.00003   -0.00005    0.00000   -0.00003
  54 C2    PY       -0.00001   -0.00002    0.00370   -0.00001    0.00004
  55 C2    PZ       -0.00008   -0.00002    0.00197    0.00000    0.00003
  56 H4    S        -0.00009    0.00000    0.00040    0.00000    0.00013
  57 H6    S        -0.00002    0.00007    0.00036    0.00003    0.00013
  58 H10   S        -0.00003    0.00000    0.00037    0.00000    0.00016

  MO:                   6          7          8          9         10
  Eigenvalues:     -11.03012  -11.02550  -11.02539   -1.06702   -0.99689
         (ev):    -300.14507 -300.01934 -300.01623  -29.03498  -27.12668

                        A          A          A          A          A 
   1 C3    S         0.04639    0.00278    0.00681   -0.09288    0.07021
   2 C3    S        -0.00383    0.00010    0.00029    0.24739   -0.19239
   3 C3    PX        0.00002   -0.00004    0.00012    0.01584    0.00557
   4 C3    PY       -0.00369    0.00017    0.00007   -0.02824   -0.00192
   5 C3    PZ       -0.00203    0.00021   -0.00007    0.02862   -0.01383
   6 H3    S        -0.00028    0.00004   -0.00017    0.05366   -0.04255
   7 C4    S         0.00166    0.00303    0.00916   -0.14030    0.04418
   8 C4    S        -0.00016   -0.00231   -0.00700    0.37531   -0.12206
   9 C4    PX       -0.00003   -0.00108    0.00225    0.00467    0.05591
  10 C4    PY       -0.00018    0.00264    0.00205    0.00387   -0.00454
  11 C4    PZ        0.00000    0.00358   -0.00173   -0.00008    0.01726
  12 C5    S         0.01860    0.00292    0.01143   -0.10015   -0.07531
  13 C5    S         0.00071    0.00014    0.00046    0.26666    0.20582
  14 C5    PX        0.00004   -0.00010    0.00010   -0.03076    0.07342
  15 C5    PY       -0.00003    0.00011    0.00010   -0.00275    0.01291
  16 C5    PZ        0.00002    0.00021   -0.00012   -0.02530   -0.02314
  17 H20   S        -0.00028   -0.00003   -0.00003    0.05275   -0.05094
  18 C6    S        -0.00010   -0.00004    0.00091   -0.06502   -0.14647
  19 C6    S        -0.00012    0.00005   -0.00011    0.17274    0.40016
  20 C6    PX        0.00003   -0.00003    0.00011   -0.02148    0.02765
  21 C6    PY        0.00004    0.00002    0.00004   -0.00572    0.00032
  22 C6    PZ       -0.00003    0.00001   -0.00005    0.02119    0.03381
  23 H7    S         0.00007    0.00001    0.00000    0.03853    0.09389
  24 H8    S         0.00001    0.00003    0.00001    0.03805    0.09515
  25 C8    S        -0.00123   -0.44674    0.88558   -0.07701    0.04326
  26 C8    S        -0.00005   -0.01697    0.03370    0.20411   -0.11861
  27 C8    PX       -0.00002    0.00020   -0.00033    0.03109   -0.00509
  28 C8    PY       -0.00003    0.00026   -0.00004    0.00901   -0.00478
  29 C8    PZ       -0.00001   -0.00010    0.00052   -0.03810    0.01794
  30 H16   S         0.00000    0.00317   -0.00629    0.04299   -0.02593
  31 H15   S         0.00003    0.00321   -0.00626    0.04277   -0.03204
  32 H17   S         0.00007    0.00305   -0.00635    0.04356   -0.02803
  33 H13   S        -0.00015   -0.00001   -0.00007    0.05738    0.05232
  34 C7    S        -0.00226    0.88560    0.44671   -0.07736    0.03414
  35 C7    S        -0.00017    0.03369    0.01702    0.20510   -0.09310
  36 C7    PX        0.00002   -0.00013    0.00010    0.00191    0.00983
  37 C7    PY       -0.00009   -0.00051   -0.00017    0.04075   -0.01409
  38 C7    PZ        0.00001   -0.00026   -0.00035    0.02901   -0.00866
  39 H5    S         0.00001   -0.00623   -0.00330    0.04388   -0.01889
  40 H9    S         0.00001   -0.00629   -0.00318    0.04301   -0.02696
  41 H11   S        -0.00001   -0.00631   -0.00313    0.04317   -0.01937
  42 C1    S         0.00130    0.00006    0.00023   -0.03254   -0.12781
  43 C1    S         0.00004    0.00000   -0.00001    0.08578    0.34869
  44 C1    PX        0.00000    0.00000    0.00001   -0.02058   -0.05017
  45 C1    PY       -0.00001   -0.00001    0.00000   -0.00284   -0.00660
  46 C1    PZ       -0.00001    0.00000    0.00001   -0.00672   -0.02043
  47 H2    S        -0.00001    0.00000    0.00000    0.01850    0.08393
  48 H1    S         0.00001    0.00000    0.00000    0.01854    0.08393
  49 H19   S        -0.00001    0.00000    0.00000    0.01642    0.08114
  50 H14   S        -0.00013   -0.00014   -0.00014    0.05794    0.04997
  51 C2    S         0.99072    0.00130    0.00160   -0.04957    0.05480
  52 C2    S         0.03755   -0.00007    0.00000    0.13150   -0.14943
  53 C2    PX       -0.00005   -0.00003    0.00002    0.00302    0.00285
  54 C2    PY        0.00069    0.00009    0.00007   -0.03055    0.02246
  55 C2    PZ        0.00025    0.00001    0.00000   -0.01017    0.01071
  56 H4    S        -0.00704   -0.00001   -0.00002    0.02492   -0.03545
  57 H6    S        -0.00703   -0.00001    0.00000    0.02960   -0.03264
  58 H10   S        -0.00703   -0.00003    0.00003    0.02889   -0.03708

  MO:                  11         12         13         14         15
  Eigenvalues:      -0.95421   -0.89118   -0.87994   -0.81590   -0.77650
         (ev):     -25.96528  -24.25021  -23.94429  -22.20167  -21.12956

                        A          A          A          A          A 
   1 C3    S        -0.11030   -0.02308    0.00784    0.12718   -0.02284
   2 C3    S         0.30765    0.06661   -0.02219   -0.38537    0.06979
   3 C3    PX       -0.01067    0.00744    0.02627   -0.00402   -0.01623
   4 C3    PY        0.09039   -0.01703    0.00530    0.12036    0.00287
   5 C3    PZ        0.00645   -0.03102    0.00353    0.05895   -0.03977
   6 H3    S         0.08222    0.03624    0.00093   -0.14374    0.04503
   7 C4    S         0.05355    0.00016   -0.00885    0.05170    0.04348
   8 C4    S        -0.15066   -0.00056    0.02748   -0.15904   -0.13630
   9 C4    PX       -0.00461    0.03274    0.12445    0.03494   -0.07585
  10 C4    PY        0.08824   -0.05529    0.04276   -0.11478   -0.00244
  11 C4    PZ       -0.03470   -0.14647    0.01272    0.06553   -0.04175
  12 C5    S         0.02345    0.03073   -0.14212   -0.01998    0.07210
  13 C5    S        -0.06579   -0.08872    0.41400    0.05918   -0.22301
  14 C5    PX        0.03495    0.01266   -0.00156    0.03425    0.09722
  15 C5    PY        0.02428   -0.00988    0.00292   -0.01478    0.03050
  16 C5    PZ       -0.00621   -0.03207    0.00682    0.02203   -0.11420
  17 H20   S         0.07775    0.02271   -0.02253   -0.14247    0.04140
  18 C6    S        -0.02877   -0.00477   -0.01413   -0.01244   -0.14207
  19 C6    S         0.08031    0.01444    0.04218    0.03706    0.43772
  20 C6    PX        0.02419    0.00766   -0.14122   -0.01474   -0.03442
  21 C6    PY        0.01086   -0.00306   -0.02521   -0.01117    0.00895
  22 C6    PZ       -0.00051   -0.01398    0.02086    0.00534   -0.13563
  23 H7    S         0.02665    0.00612    0.01257    0.00457    0.19606
  24 H8    S         0.01774    0.01411    0.01021    0.01606    0.19549
  25 C8    S         0.07115    0.14986    0.08697   -0.03528   -0.04808
  26 C8    S        -0.19824   -0.43117   -0.25154    0.10481    0.14557
  27 C8    PX       -0.01695    0.00526    0.02906   -0.01132   -0.06445
  28 C8    PY        0.01351   -0.01131    0.01014   -0.02559   -0.01349
  29 C8    PZ        0.01399   -0.02846   -0.00144    0.04079    0.03088
  30 H16   S        -0.05972   -0.12674   -0.07458    0.05719    0.05177
  31 H15   S        -0.04940   -0.12250   -0.09048    0.03264    0.08099
  32 H17   S        -0.04366   -0.14182   -0.06965    0.04152    0.05076
  33 H13   S        -0.02589   -0.02820    0.11985    0.03963   -0.10965
  34 C7    S         0.08135   -0.15758    0.04702   -0.07401   -0.00998
  35 C7    S        -0.22720    0.45333   -0.13558    0.22038    0.03010
  36 C7    PX       -0.00002    0.00629    0.02567    0.00911   -0.01115
  37 C7    PY       -0.00830   -0.00971    0.01166   -0.07268   -0.01633
  38 C7    PZ       -0.02168   -0.02890    0.00440   -0.01066   -0.03143
  39 H5    S        -0.05390    0.14768   -0.03294    0.07059    0.02794
  40 H9    S        -0.05868    0.13396   -0.05612    0.07342    0.02590
  41 H11   S        -0.06514    0.12977   -0.03861    0.10368    0.00547
  42 C1    S        -0.04115   -0.00805    0.14144    0.02033    0.09383
  43 C1    S         0.11454    0.02293   -0.40895   -0.06073   -0.28692
  44 C1    PX       -0.00811    0.00197   -0.03778   -0.01726   -0.12216
  45 C1    PY       -0.00011   -0.00014   -0.00627   -0.00386   -0.01160
  46 C1    PZ       -0.00533   -0.00277   -0.00157   -0.00382   -0.09074
  47 H2    S         0.02910    0.00619   -0.12295   -0.02047   -0.13599
  48 H1    S         0.02985    0.00536   -0.12278   -0.02171   -0.13609
  49 H19   S         0.03049    0.00848   -0.13559   -0.02518   -0.11049
  50 H14   S        -0.00956   -0.04318    0.12412    0.02459   -0.10945
  51 C2    S        -0.15579    0.00661    0.00250   -0.13276    0.01480
  52 C2    S         0.43353   -0.01974   -0.00691    0.39650   -0.04565
  53 C2    PX       -0.00032    0.00133    0.01012   -0.00243   -0.00545
  54 C2    PY       -0.02861   -0.00189    0.00124    0.11478   -0.01583
  55 C2    PZ       -0.02278   -0.01290    0.00164    0.06026   -0.01923
  56 H4    S         0.11593   -0.00247   -0.00394    0.15071   -0.01359
  57 H6    S         0.11263   -0.00804    0.00643    0.15312   -0.02424
  58 H10   S         0.11032   -0.01480   -0.00624    0.15393   -0.02085

  MO:                  16         17         18         19         20
  Eigenvalues:      -0.68385   -0.61023   -0.59647   -0.57386   -0.56019
         (ev):     -18.60859  -16.60507  -16.23079  -15.61548  -15.24357

                        A          A          A          A          A 
   1 C3    S         0.06316    0.00718   -0.00828   -0.00478    0.01773
   2 C3    S        -0.19998   -0.02090    0.02669    0.02028   -0.06152
   3 C3    PX        0.08776    0.11128    0.26573    0.06231    0.17264
   4 C3    PY       -0.10146   -0.03629    0.11631   -0.04990   -0.10296
   5 C3    PZ        0.16503    0.07493   -0.15918    0.12856   -0.05292
   6 H3    S        -0.13827   -0.00199    0.25090   -0.04828    0.08588
   7 C4    S        -0.13574    0.01094    0.00803    0.01500   -0.01080
   8 C4    S         0.45386   -0.03710   -0.02778   -0.05153    0.03932
   9 C4    PX        0.00334   -0.02328    0.21194    0.05438   -0.05108
  10 C4    PY       -0.00547    0.14647   -0.01593    0.20005   -0.02607
  11 C4    PZ        0.00526   -0.01601    0.00933   -0.04083   -0.19318
  12 C5    S         0.05963   -0.00118    0.00769   -0.00139   -0.00099
  13 C5    S        -0.18877    0.00411   -0.02352    0.00609    0.00611
  14 C5    PX       -0.16583   -0.03429   -0.14000   -0.02380    0.15726
  15 C5    PY       -0.00651    0.29832   -0.04060    0.00407    0.01548
  16 C5    PZ       -0.14052    0.03438   -0.07495   -0.03755   -0.10701
  17 H20   S        -0.15533   -0.09768   -0.17648   -0.06583   -0.12316
  18 C6    S        -0.02346    0.00339    0.01945    0.00910   -0.00165
  19 C6    S         0.07642   -0.01126   -0.06649   -0.03109    0.00978
  20 C6    PX        0.02850   -0.05964   -0.03759   -0.00039   -0.08096
  21 C6    PY        0.02275    0.28992    0.01925   -0.21025   -0.09242
  22 C6    PZ       -0.12509    0.04280   -0.10432   -0.03817    0.16862
  23 H7    S         0.07777    0.18517    0.05028   -0.14431   -0.10746
  24 H8    S         0.07271   -0.19832    0.02234    0.14846   -0.03743
  25 C8    S         0.03731   -0.00292   -0.01719   -0.00529   -0.00957
  26 C8    S        -0.11536    0.00909    0.05452    0.01581    0.03025
  27 C8    PX        0.11074   -0.04013    0.06846   -0.06184   -0.20405
  28 C8    PY        0.03807    0.10068   -0.09066    0.24467   -0.09926
  29 C8    PZ       -0.14489    0.03301    0.18703    0.13787   -0.07431
  30 H16   S        -0.09735   -0.06393    0.16898   -0.12496   -0.00223
  31 H15   S        -0.09123    0.01571   -0.07980   -0.00697    0.20208
  32 H17   S        -0.08695    0.08669    0.05688    0.24078   -0.10377
  33 H13   S        -0.14865   -0.19291   -0.03309   -0.02248   -0.02124
  34 C7    S         0.03672   -0.01894    0.00147   -0.00809    0.00724
  35 C7    S        -0.11347    0.06013   -0.00487    0.02443   -0.02122
  36 C7    PX        0.01642   -0.06293    0.18304    0.12322   -0.08429
  37 C7    PY        0.14572   -0.04548   -0.01018   -0.00013    0.20040
  38 C7    PZ        0.11314   -0.12357   -0.00537   -0.23605   -0.04611
  39 H5    S        -0.08700    0.06438    0.09027    0.23184    0.01086
  40 H9    S        -0.09988    0.10138   -0.14403   -0.03306    0.04081
  41 H11   S        -0.08589   -0.02066    0.05768   -0.05277   -0.19069
  42 C1    S        -0.00226   -0.00040   -0.00807   -0.00254   -0.00056
  43 C1    S         0.00621    0.00128    0.02458    0.00767    0.00343
  44 C1    PX        0.02031   -0.03257    0.11419    0.07845   -0.08762
  45 C1    PY        0.01204    0.19389    0.03125   -0.18770   -0.11463
  46 C1    PZ       -0.06022    0.03337   -0.03081   -0.00796    0.20925
  47 H2    S        -0.02431   -0.12430   -0.00029    0.14630    0.14930
  48 H1    S        -0.02182    0.13727    0.00915   -0.12017    0.04568
  49 H19   S         0.04231   -0.00531    0.09565    0.02258   -0.19237
  50 H14   S        -0.13442    0.20758   -0.06625   -0.00527   -0.05021
  51 C2    S        -0.02649    0.00735    0.00213    0.00361   -0.00697
  52 C2    S         0.08587   -0.02279   -0.00736   -0.00977    0.02135
  53 C2    PX        0.02704    0.11300    0.18753    0.01613    0.18365
  54 C2    PY        0.06163   -0.04247    0.03982   -0.11462    0.14144
  55 C2    PZ        0.09828    0.07844   -0.13513    0.16243    0.00834
  56 H4    S         0.01176   -0.10144    0.03463   -0.15968    0.03318
  57 H6    S         0.07768    0.09704    0.11158    0.01667    0.18277
  58 H10   S         0.07147   -0.00653   -0.18043    0.11085   -0.08464

  MO:                  21         22         23         24         25
  Eigenvalues:      -0.53902   -0.52790   -0.51019   -0.50251   -0.49223
         (ev):     -14.66746  -14.36495  -13.88300  -13.67389  -13.39425

                        A          A          A          A          A 
   1 C3    S        -0.01551   -0.02516    0.01403   -0.01174    0.00187
   2 C3    S         0.05634    0.09230   -0.05138    0.04052   -0.00610
   3 C3    PX        0.10576    0.02985   -0.00915   -0.00948   -0.03384
   4 C3    PY        0.06827    0.10835   -0.01462   -0.08555    0.01529
   5 C3    PZ        0.05136    0.12114   -0.06206   -0.03279    0.02361
   6 H3    S         0.03518   -0.03143    0.01680    0.03004   -0.03444
   7 C4    S         0.00891   -0.00208   -0.02336    0.01130    0.00685
   8 C4    S        -0.03280    0.01058    0.08486   -0.04314   -0.02372
   9 C4    PX       -0.12305    0.00378   -0.04113   -0.00938    0.10531
  10 C4    PY        0.04686    0.02113    0.00728   -0.04812    0.03239
  11 C4    PZ        0.10599    0.06652    0.09489   -0.08526   -0.02622
  12 C5    S         0.00438    0.02766    0.02250    0.01071   -0.01932
  13 C5    S        -0.01912   -0.09327   -0.07937   -0.04023    0.07242
  14 C5    PX       -0.00578    0.03993   -0.04979    0.04651   -0.08023
  15 C5    PY        0.05171    0.00102    0.11010   -0.08411    0.29095
  16 C5    PZ        0.15931   -0.13322    0.02139    0.06736   -0.11967
  17 H20   S        -0.08349   -0.04685   -0.00070    0.04641    0.02233
  18 C6    S        -0.00323   -0.01803   -0.01593   -0.00249    0.00665
  19 C6    S         0.00875    0.06678    0.05817    0.00898   -0.02439
  20 C6    PX        0.13076   -0.02925    0.07517    0.07127   -0.19636
  21 C6    PY       -0.07959   -0.01128   -0.00133    0.01103    0.03398
  22 C6    PZ       -0.05699    0.11925    0.03348    0.01256   -0.03993
  23 H7    S        -0.04313   -0.02446   -0.00882   -0.00461    0.06583
  24 H8    S         0.08338   -0.03739    0.00702   -0.00823   -0.02239
  25 C8    S         0.00500    0.00098   -0.00415    0.00530    0.00343
  26 C8    S        -0.01430   -0.00208    0.01771   -0.02013   -0.01436
  27 C8    PX        0.05944    0.08949    0.32436    0.21713   -0.04353
  28 C8    PY       -0.02628   -0.00382    0.12266   -0.26216   -0.27975
  29 C8    PZ       -0.10945    0.01425    0.13122    0.19016    0.01757
  30 H16   S        -0.01444    0.03837    0.04348    0.33718    0.20688
  31 H15   S        -0.01907   -0.08745   -0.32376   -0.22722    0.05929
  32 H17   S        -0.08284    0.00900    0.17450   -0.06003   -0.19008
  33 H13   S         0.02837   -0.07479   -0.12062    0.09589   -0.25926
  34 C7    S        -0.00153   -0.00285   -0.00425    0.00225    0.00127
  35 C7    S         0.00260    0.00869    0.01436   -0.00613   -0.00476
  36 C7    PX       -0.24418    0.13384   -0.15631   -0.09636   -0.02017
  37 C7    PY       -0.16754   -0.21654    0.05560    0.14720   -0.03733
  38 C7    PZ        0.07783    0.21028   -0.10478   -0.08672    0.01771
  39 H5    S        -0.19304   -0.11536    0.01246    0.03462   -0.02907
  40 H9    S         0.20947   -0.13058    0.14780    0.07377    0.02190
  41 H11   S         0.07754    0.29325   -0.13682   -0.17020    0.02410
  42 C1    S         0.00254   -0.00174   -0.00189   -0.00040    0.00320
  43 C1    S        -0.00786    0.00785    0.00891    0.00295   -0.01554
  44 C1    PX        0.02402   -0.18778   -0.15550   -0.07074    0.21710
  45 C1    PY       -0.20300   -0.05224   -0.16416    0.05661   -0.25494
  46 C1    PZ       -0.16842    0.28138    0.13547   -0.02394    0.03652
  47 H2    S         0.08064    0.11993    0.15187   -0.06815    0.25898
  48 H1    S        -0.23223    0.13500   -0.02346    0.02791   -0.16976
  49 H19   S         0.07858   -0.29879   -0.21399   -0.01911    0.06605
  50 H14   S         0.11909   -0.10925    0.05204   -0.02648    0.14880
  51 C2    S         0.00088   -0.00136    0.00386   -0.00257    0.00005
  52 C2    S        -0.00011    0.00894   -0.01452    0.00723    0.00031
  53 C2    PX        0.28512    0.05553   -0.08560    0.04028   -0.19621
  54 C2    PY       -0.09471   -0.22028    0.15935   -0.09647   -0.04225
  55 C2    PZ       -0.01428    0.06176   -0.19240    0.32932    0.03186
  56 H4    S        -0.13869   -0.18757    0.23777   -0.26760    0.01872
  57 H6    S         0.20514    0.00963   -0.08901    0.09994   -0.15787
  58 H10   S        -0.15926    0.02383   -0.10158    0.22083    0.12280

  MO:                  26         27         28         29         30
  Eigenvalues:      -0.47761   -0.47062   -0.45744   -0.44415   -0.43688
         (ev):     -12.99654  -12.80617  -12.44754  -12.08595  -11.88820

                        A          A          A          A          A 
   1 C3    S        -0.00019   -0.00957   -0.00909    0.00574   -0.00033
   2 C3    S        -0.00017    0.04296    0.03949   -0.02309    0.00487
   3 C3    PX       -0.09877   -0.03812    0.29211    0.17735   -0.13986
   4 C3    PY       -0.06251    0.21352    0.13021    0.09322    0.10355
   5 C3    PZ        0.01374    0.28241    0.09717   -0.11776    0.13425
   6 H3    S        -0.07211   -0.20609    0.10307    0.22393   -0.17284
   7 C4    S        -0.01164   -0.00155   -0.01364    0.00247    0.00208
   8 C4    S         0.04149    0.00900    0.05393   -0.01232   -0.00594
   9 C4    PX       -0.09704   -0.01740    0.05151   -0.04773    0.02077
  10 C4    PY       -0.03191    0.09416    0.04233   -0.05416   -0.07178
  11 C4    PZ       -0.00273    0.13022   -0.08561    0.12709   -0.01936
  12 C5    S         0.02146   -0.00190   -0.00126    0.01849   -0.00540
  13 C5    S        -0.08078    0.00749    0.00887   -0.07751    0.02275
  14 C5    PX        0.00343   -0.04597    0.04916   -0.11692    0.07928
  15 C5    PY        0.15889   -0.03286   -0.02006   -0.13501   -0.21277
  16 C5    PZ        0.18638   -0.01059   -0.06198    0.27180   -0.10464
  17 H20   S         0.08622   -0.06952   -0.31517   -0.16255    0.07495
  18 C6    S        -0.00583    0.00053   -0.00974    0.01200   -0.00333
  19 C6    S         0.02360   -0.00387    0.04550   -0.05369    0.01412
  20 C6    PX        0.25978   -0.01658    0.19020    0.09098   -0.11761
  21 C6    PY        0.07166   -0.10953    0.03134    0.18401    0.34043
  22 C6    PZ        0.10540   -0.07039    0.26994   -0.26020    0.09917
  23 H7    S        -0.04048   -0.06161   -0.12712    0.26188    0.28272
  24 H8    S        -0.07190    0.13191   -0.18004    0.02339   -0.33986
  25 C8    S        -0.00492   -0.00656    0.00163   -0.00432   -0.00044
  26 C8    S         0.01941    0.02641   -0.00740    0.02001    0.00076
  27 C8    PX        0.02763    0.04078   -0.06410   -0.04112    0.01298
  28 C8    PY       -0.10603   -0.18803   -0.02772    0.01836    0.06547
  29 C8    PZ       -0.09632   -0.12329    0.04065   -0.20233    0.05684
  30 H16   S         0.05616    0.11586    0.02097   -0.11537   -0.02214
  31 H15   S         0.01725    0.03474    0.03665    0.11252   -0.03726
  32 H17   S        -0.13053   -0.21975    0.00339   -0.10087    0.07790
  33 H13   S        -0.07152    0.00872   -0.00368    0.19199    0.16880
  34 C7    S        -0.00370    0.00590   -0.00666    0.00373   -0.00757
  35 C7    S         0.01409   -0.02511    0.02490   -0.01523    0.02860
  36 C7    PX        0.36714   -0.01428   -0.06481    0.02121    0.00443
  37 C7    PY        0.07555    0.03366    0.02939    0.02535    0.10784
  38 C7    PZ       -0.04781   -0.28057    0.01656   -0.09134   -0.05801
  39 H5    S         0.24575    0.21575   -0.04719    0.09873    0.05650
  40 H9    S        -0.33306    0.07449    0.05248   -0.00907    0.00669
  41 H11   S         0.05058   -0.17812   -0.02819   -0.06492   -0.10233
  42 C1    S        -0.00814    0.00193   -0.01489    0.00438    0.00038
  43 C1    S         0.03591   -0.00872    0.06312   -0.01926   -0.00129
  44 C1    PX       -0.21869   -0.00082   -0.20567   -0.03297    0.07334
  45 C1    PY       -0.13456    0.14321   -0.02285   -0.11889   -0.20871
  46 C1    PZ       -0.14674    0.09348   -0.25364    0.18065   -0.05716
  47 H2    S         0.00111   -0.07910   -0.13016    0.18798    0.18421
  48 H1    S        -0.16599    0.16465   -0.15705    0.02400   -0.22192
  49 H19   S        -0.06053   -0.04071    0.05620   -0.18745    0.05175
  50 H14   S         0.19447   -0.03211   -0.07595    0.04031   -0.23499
  51 C2    S         0.00180   -0.01630   -0.01029    0.00014   -0.00971
  52 C2    S        -0.00723    0.06792    0.04292   -0.00093    0.03923
  53 C2    PX        0.08138    0.03520   -0.24342   -0.15223    0.12094
  54 C2    PY        0.06109   -0.22623   -0.15246   -0.06545   -0.12159
  55 C2    PZ       -0.02338   -0.24424   -0.07873    0.09571   -0.09604
  56 H4    S         0.02530    0.01265    0.04758   -0.05504   -0.05403
  57 H6    S         0.08731   -0.06978   -0.28386   -0.13502    0.07353
  58 H10   S        -0.07900   -0.19284    0.10854    0.17972   -0.13196

  MO:                  31         32         33         34         35
  Eigenvalues:      -0.39492   -0.39011   -0.38519    0.56185    0.59260
         (ev):     -10.74646  -10.61553  -10.48158   15.28879   16.12542

                        A          A          A          A          A 
   1 C3    S         0.00654    0.02606   -0.00519   -0.04402    0.04792
   2 C3    S        -0.02317   -0.10917    0.02235    0.22997   -0.26711
   3 C3    PX       -0.05913   -0.10385    0.15472    0.19684    0.07832
   4 C3    PY        0.27200    0.26638    0.00186   -0.06220    0.43782
   5 C3    PZ        0.04529   -0.30194    0.03354    0.37172   -0.25826
   6 H3    S        -0.07309    0.18734    0.09980    0.08304   -0.17436
   7 C4    S         0.00448    0.00426    0.00764   -0.01272   -0.02264
   8 C4    S        -0.01671   -0.01549   -0.02830    0.07059    0.12570
   9 C4    PX        0.04045    0.07685   -0.43221    0.34259    0.22716
  10 C4    PY       -0.36039   -0.25753   -0.06276   -0.08079    0.61958
  11 C4    PZ       -0.22753    0.34624   -0.00443    0.52670   -0.05493
  12 C5    S         0.01023   -0.01612    0.01566    0.05953    0.03493
  13 C5    S        -0.04458    0.07034   -0.06557   -0.31404   -0.19576
  14 C5    PX        0.00872   -0.04725    0.43449    0.19559    0.20664
  15 C5    PY        0.14697    0.09053    0.07416   -0.05851    0.42350
  16 C5    PZ        0.15662   -0.23191    0.05075    0.49055    0.11192
  17 H20   S        -0.03256    0.10486   -0.18669    0.19901    0.24804
  18 C6    S         0.00672   -0.01228   -0.00755   -0.03896   -0.00249
  19 C6    S        -0.03081    0.05505    0.02613    0.20295    0.01007
  20 C6    PX        0.03300   -0.05584   -0.28910   -0.02877    0.09399
  21 C6    PY       -0.05476   -0.06714   -0.05463   -0.05625    0.21520
  22 C6    PZ       -0.12353    0.19254    0.06304    0.41302    0.05409
  23 H7    S        -0.01302   -0.12983    0.01115    0.16621   -0.15699
  24 H8    S         0.13059   -0.05997    0.00833    0.14748    0.23699
  25 C8    S         0.01369   -0.02276   -0.02434    0.03027   -0.01921
  26 C8    S        -0.05559    0.09241    0.09926   -0.16581    0.10355
  27 C8    PX       -0.09051    0.10359    0.24801    0.06645    0.14478
  28 C8    PY        0.08962    0.09410    0.05300   -0.05655    0.32299
  29 C8    PZ        0.15253   -0.24163   -0.14706    0.33524   -0.07230
  30 H16   S        -0.06918   -0.16484    0.00254   -0.17083    0.23610
  31 H15   S        -0.00441    0.02124   -0.19243    0.29475    0.10502
  32 H17   S         0.18106   -0.03813    0.00266   -0.10741   -0.29996
  33 H13   S        -0.07811   -0.21899    0.05655   -0.21646    0.38578
  34 C7    S        -0.03606    0.00038   -0.00377   -0.02697   -0.03707
  35 C7    S         0.14701   -0.00127    0.01531    0.14734    0.20109
  36 C7    PX       -0.01676   -0.01185    0.11217    0.13667    0.10109
  37 C7    PY        0.35662    0.06653    0.03880    0.04123    0.41739
  38 C7    PZ        0.25206   -0.10335    0.02166    0.27978    0.05273
  39 H5    S        -0.10833    0.11136    0.08523    0.08072   -0.21956
  40 H9    S        -0.06835    0.03931   -0.15188    0.17181    0.09892
  41 H11   S        -0.12426   -0.14724    0.03383   -0.26584    0.18279
  42 C1    S         0.00528   -0.00717    0.02074    0.03266    0.02090
  43 C1    S        -0.02178    0.02974   -0.08303   -0.18235   -0.11924
  44 C1    PX        0.02651   -0.02619    0.25351    0.13807    0.07070
  45 C1    PY        0.01130    0.00836    0.04296   -0.01113    0.13117
  46 C1    PZ        0.04926   -0.07348    0.00856    0.27435    0.07775
  47 H2    S         0.00999   -0.05319   -0.00502   -0.10743    0.10959
  48 H1    S         0.04669   -0.03627   -0.00653   -0.10030   -0.09807
  49 H19   S        -0.02570    0.05381    0.17062    0.23026    0.03622
  50 H14   S         0.24208   -0.05603    0.05123   -0.12903   -0.33461
  51 C2    S        -0.01758   -0.00072   -0.00272    0.02535    0.00423
  52 C2    S         0.07276   -0.00010    0.01168   -0.13998   -0.02055
  53 C2    PX        0.02309    0.04655   -0.05819    0.06689    0.04763
  54 C2    PY       -0.25635   -0.09633   -0.02485    0.14300    0.17601
  55 C2    PZ       -0.10247    0.11802   -0.02323    0.24792   -0.06824
  56 H4    S        -0.10528   -0.18084    0.02577    0.19102   -0.18108
  57 H6    S        -0.03397    0.06313   -0.07531   -0.11735   -0.03981
  58 H10   S        -0.04938    0.09146    0.03002   -0.09314    0.14397

  MO:                  36         37         38         39         40
  Eigenvalues:       0.59474    0.62846    0.63284    0.65916    0.67149
         (ev):      16.18365   17.10121   17.22040   17.93679   18.27210

                        A          A          A          A          A 
   1 C3    S        -0.01165    0.02887   -0.01866   -0.05335   -0.00854
   2 C3    S         0.06776   -0.14913    0.12674    0.31158    0.04787
   3 C3    PX        0.36910   -0.33772    0.09709   -0.11512    0.37994
   4 C3    PY       -0.12867    0.11084   -0.16954    0.28222    0.23255
   5 C3    PZ       -0.12434   -0.33881   -0.36343    0.14986   -0.06049
   6 H3    S        -0.39558   -0.01394   -0.38423    0.05722   -0.33621
   7 C4    S        -0.00407   -0.11988   -0.06946   -0.04416    0.00739
   8 C4    S         0.02256    0.68589    0.39906    0.26093   -0.04118
   9 C4    PX        0.54593   -0.00513   -0.06825   -0.02105   -0.25460
  10 C4    PY       -0.20435    0.15504   -0.26972   -0.05057    0.08042
  11 C4    PZ       -0.33549   -0.10008   -0.07728    0.14778    0.12851
  12 C5    S         0.03207    0.01605   -0.01008   -0.07312   -0.03421
  13 C5    S        -0.18368   -0.08104    0.07000    0.43056    0.20972
  14 C5    PX        0.43980    0.12231   -0.09989    0.47156   -0.15117
  15 C5    PY       -0.14161   -0.21767    0.15023    0.09860   -0.00669
  16 C5    PZ       -0.07230    0.27778    0.26376   -0.21253    0.10519
  17 H20   S         0.28442   -0.32375   -0.08832   -0.13509    0.38777
  18 C6    S         0.01079   -0.03625   -0.03955    0.00422   -0.04631
  19 C6    S        -0.06024    0.19754    0.22570   -0.01530    0.28412
  20 C6    PX        0.22085    0.23335   -0.02073    0.59152    0.02477
  21 C6    PY       -0.05505   -0.33861    0.45180    0.19598   -0.28801
  22 C6    PZ       -0.13428    0.26003    0.22170   -0.24816   -0.10342
  23 H7    S         0.10038    0.41426   -0.37877   -0.14978    0.11553
  24 H8    S        -0.11447   -0.18543    0.42378   -0.03949   -0.41793
  25 C8    S        -0.05696    0.00250    0.01248   -0.01434    0.03968
  26 C8    S         0.31353   -0.00536   -0.06763    0.09922   -0.23868
  27 C8    PX        0.42130   -0.16389   -0.09979   -0.25053   -0.16419
  28 C8    PY       -0.08897    0.05668   -0.29057   -0.08582   -0.15279
  29 C8    PZ       -0.31708    0.20289    0.11179    0.15344   -0.02684
  30 H16   S        -0.21329    0.03256   -0.25248   -0.09357    0.05233
  31 H15   S         0.13195   -0.05018   -0.04449   -0.22589   -0.07914
  32 H17   S         0.10412   -0.16777    0.21719   -0.03543    0.21512
  33 H13   S        -0.12424   -0.31408    0.00951   -0.11887   -0.10338
  34 C7    S         0.03767   -0.00159    0.04476   -0.02640   -0.04096
  35 C7    S        -0.20724    0.02179   -0.25365    0.16595    0.24799
  36 C7    PX        0.31086   -0.01113   -0.19471    0.01945   -0.19986
  37 C7    PY       -0.22925   -0.12522   -0.34588   -0.25593    0.06836
  38 C7    PZ       -0.25372   -0.32813   -0.14147    0.11469    0.00303
  39 H5    S        -0.26307   -0.23834    0.16985    0.07711    0.05251
  40 H9    S         0.31133   -0.11333   -0.16998   -0.04814   -0.31800
  41 H11   S        -0.06461    0.09680   -0.00421   -0.33877    0.01684
  42 C1    S         0.01914    0.03881    0.01697    0.03582   -0.01153
  43 C1    S        -0.10950   -0.22156   -0.09366   -0.20314    0.07679
  44 C1    PX        0.10563    0.25398    0.08184    0.47717    0.18448
  45 C1    PY       -0.04758   -0.23445    0.33498    0.17377   -0.32359
  46 C1    PZ       -0.03080    0.26843    0.23574   -0.25231   -0.04636
  47 H2    S         0.00063   -0.30461    0.21791    0.26864   -0.32692
  48 H1    S         0.11246    0.12397   -0.37992    0.16219    0.27361
  49 H19   S        -0.04874    0.17773    0.09802   -0.47506   -0.12626
  50 H14   S         0.30143    0.03406   -0.31653   -0.11557   -0.13972
  51 C2    S        -0.00907   -0.02108   -0.04927    0.02521    0.02341
  52 C2    S         0.04825    0.12284    0.29189   -0.13708   -0.13767
  53 C2    PX        0.11086   -0.28077    0.17693   -0.08319    0.57482
  54 C2    PY       -0.09881    0.00628   -0.05135    0.36472    0.25116
  55 C2    PZ       -0.10907   -0.27195   -0.25562    0.18507   -0.16590
  56 H4    S         0.02626   -0.37170   -0.20872   -0.10041   -0.01483
  57 H6    S        -0.10870    0.30348   -0.18202    0.02312   -0.49331
  58 H10   S         0.13732    0.01666    0.19238   -0.10583    0.55259

  MO:                  41         42         43         44         45
  Eigenvalues:       0.68368    0.69725    0.72099    0.73015    0.73264
         (ev):      18.60392   18.97307   19.61926   19.86852   19.93611

                        A          A          A          A          A 
   1 C3    S         0.02544    0.11019    0.05886   -0.02307    0.08782
   2 C3    S        -0.14222   -0.67510   -0.35317    0.13699   -0.53491
   3 C3    PX       -0.01251    0.01023    0.06855   -0.04826   -0.02390
   4 C3    PY       -0.47062   -0.15555   -0.16606   -0.13382   -0.10336
   5 C3    PZ       -0.15211    0.06045   -0.17159    0.03859   -0.16384
   6 H3    S         0.04261    0.32439   -0.01319   -0.00545    0.14452
   7 C4    S         0.06722   -0.02229   -0.06181    0.02972   -0.10680
   8 C4    S        -0.38662    0.12045    0.36291   -0.18843    0.62914
   9 C4    PX       -0.04417    0.02554    0.02253   -0.08153   -0.17580
  10 C4    PY       -0.03080    0.05819    0.05341    0.09199    0.03997
  11 C4    PZ        0.08799   -0.01058    0.12797    0.15803    0.20757
  12 C5    S        -0.05794   -0.02171    0.01460    0.03260    0.02400
  13 C5    S         0.35837    0.11969   -0.08935   -0.20209   -0.13972
  14 C5    PX       -0.12739    0.12185    0.24740   -0.13478    0.23867
  15 C5    PY        0.01824    0.10942    0.39118   -0.16272   -0.24202
  16 C5    PZ        0.13806   -0.19814   -0.03068   -0.06607    0.08736
  17 H20   S        -0.08488    0.29643    0.14113   -0.17328    0.15184
  18 C6    S        -0.09240    0.04823    0.06493   -0.05484    0.00507
  19 C6    S         0.56695   -0.31285   -0.39386    0.33290   -0.02365
  20 C6    PX        0.21800    0.54522   -0.13452    0.03431   -0.26945
  21 C6    PY        0.02406    0.03202   -0.04481   -0.00844   -0.05962
  22 C6    PZ       -0.06878    0.31971   -0.13548    0.15311   -0.18316
  23 H7    S        -0.24597    0.34214    0.11234   -0.09316   -0.08355
  24 H8    S        -0.27156    0.30190    0.03638   -0.09435   -0.12492
  25 C8    S        -0.02894    0.04399   -0.00435    0.10616    0.05681
  26 C8    S         0.17618   -0.27655    0.03796   -0.67371   -0.34061
  27 C8    PX        0.21372   -0.20818    0.25883    0.39045   -0.30363
  28 C8    PY        0.20835   -0.02811   -0.22545   -0.09992    0.32679
  29 C8    PZ        0.18198   -0.28469    0.48196   -0.00673    0.30967
  30 H16   S        -0.05613    0.28253   -0.48953    0.09654    0.38108
  31 H15   S         0.21167   -0.18446    0.35569    0.61118    0.00176
  32 H17   S        -0.34143    0.31050   -0.13383    0.31085   -0.29662
  33 H13   S        -0.18602    0.06674    0.32103    0.00103   -0.22984
  34 C7    S        -0.03428    0.05573    0.01714    0.03615    0.00787
  35 C7    S         0.20598   -0.34752   -0.10757   -0.24071   -0.04384
  36 C7    PX       -0.04391   -0.18658   -0.27723    0.04790    0.35481
  37 C7    PY        0.31010    0.03396   -0.12103    0.23352   -0.20262
  38 C7    PZ       -0.21403    0.14464    0.15840    0.23205    0.02838
  39 H5    S        -0.27171    0.33471    0.33020    0.23290   -0.10882
  40 H9    S        -0.15112    0.01267   -0.19352    0.21963    0.30483
  41 H11   S         0.28182    0.15853   -0.01412    0.13408   -0.25942
  42 C1    S         0.00047    0.05153    0.01950   -0.00488   -0.00147
  43 C1    S         0.01784   -0.30888   -0.13931    0.04152   -0.00190
  44 C1    PX        0.49226    0.27617   -0.19308    0.37872   -0.22482
  45 C1    PY        0.06899   -0.02504   -0.39483    0.20818    0.30256
  46 C1    PZ       -0.04712    0.18412   -0.43228   -0.24557   -0.31551
  47 H2    S        -0.02037   -0.04384   -0.03715    0.17761    0.43811
  48 H1    S         0.01938    0.04578    0.60431   -0.00442   -0.03736
  49 H19   S        -0.38214    0.07198   -0.03693   -0.45027   -0.11653
  50 H14   S        -0.24572   -0.05897   -0.24182    0.19734    0.21506
  51 C2    S        -0.08487    0.03303   -0.04324    0.05455   -0.01631
  52 C2    S         0.51123   -0.22950    0.25713   -0.34782    0.08429
  53 C2    PX        0.11268    0.15105   -0.14762   -0.19893    0.34612
  54 C2    PY       -0.45279   -0.54885   -0.23900    0.07319   -0.30403
  55 C2    PZ        0.20815   -0.03843   -0.11917   -0.53803   -0.18791
  56 H4    S         0.25186    0.48606   -0.08420   -0.27893    0.14692
  57 H6    S        -0.25379    0.07747    0.10250    0.44167   -0.22267
  58 H10   S        -0.33329    0.15072   -0.09303    0.41869    0.29596

  MO:                  46         47         48         49         50
  Eigenvalues:       0.74490    0.75124    0.76336    0.76523    0.76980
         (ev):      20.26990   20.44217   20.77209   20.82291   20.94741

                        A          A          A          A          A 
   1 C3    S        -0.01535    0.01395    0.07143   -0.02501   -0.02612
   2 C3    S         0.10459   -0.08653   -0.45060    0.15663    0.16677
   3 C3    PX       -0.04471   -0.10322    0.08794    0.11859    0.16197
   4 C3    PY       -0.37824    0.05692    0.12518   -0.25395    0.09468
   5 C3    PZ       -0.11730   -0.07875    0.06396   -0.19549   -0.08148
   6 H3    S        -0.09050    0.07215    0.16075   -0.25259   -0.21837
   7 C4    S         0.07013   -0.05801   -0.03064    0.09340   -0.03280
   8 C4    S        -0.41481    0.34386    0.18389   -0.54489    0.19117
   9 C4    PX       -0.02064    0.02868    0.01886    0.06287    0.19441
  10 C4    PY       -0.01192   -0.01415    0.16417    0.24509   -0.23095
  11 C4    PZ       -0.03651    0.00832   -0.12606    0.08671   -0.16416
  12 C5    S        -0.07461    0.09797   -0.02510   -0.01704    0.07273
  13 C5    S         0.46166   -0.60087    0.16056    0.10371   -0.45720
  14 C5    PX       -0.05492   -0.16848    0.24118   -0.11243   -0.00745
  15 C5    PY        0.10813    0.36956   -0.05441   -0.01696   -0.09578
  16 C5    PZ        0.05901    0.10477    0.03464   -0.04906   -0.08531
  17 H20   S        -0.18938   -0.06477    0.30769   -0.04812    0.06642
  18 C6    S         0.04022   -0.09940    0.04958   -0.00565   -0.04920
  19 C6    S        -0.24317    0.61952   -0.28424    0.03052    0.30386
  20 C6    PX        0.05379   -0.21753   -0.09221    0.09788   -0.03889
  21 C6    PY        0.13344    0.08465   -0.13393   -0.12521    0.11611
  22 C6    PZ       -0.00583   -0.03536   -0.26494    0.01761    0.03791
  23 H7    S         0.04860   -0.40162    0.09900    0.09120   -0.19477
  24 H8    S         0.16100   -0.19900   -0.08935   -0.06911   -0.05281
  25 C8    S        -0.02753    0.03030   -0.02407   -0.06088    0.06171
  26 C8    S         0.16971   -0.18851    0.15577    0.38441   -0.40115
  27 C8    PX       -0.07811   -0.21211    0.14204    0.03516    0.10775
  28 C8    PY        0.31071   -0.22178   -0.08890    0.03461    0.67098
  29 C8    PZ       -0.14679   -0.13465    0.14447   -0.07428   -0.09550
  30 H16   S         0.26175    0.01393   -0.21566   -0.08701    0.67157
  31 H15   S        -0.17681   -0.16329    0.08419   -0.12957    0.31127
  32 H17   S        -0.18762    0.32298   -0.09471   -0.18355   -0.24173
  33 H13   S        -0.11512    0.58349   -0.13659    0.01342    0.15019
  34 C7    S         0.02665   -0.02487   -0.00647   -0.17123    0.00704
  35 C7    S        -0.17783    0.16721    0.04251    1.08904   -0.03501
  36 C7    PX        0.36387    0.41025   -0.19177   -0.08162   -0.51668
  37 C7    PY       -0.12311   -0.25799   -0.13837   -0.22574   -0.42278
  38 C7    PZ        0.55522   -0.06858    0.11789    0.26270    0.10229
  39 H5    S         0.31014   -0.27992    0.17761   -0.17780    0.42924
  40 H9    S         0.52075    0.23919   -0.18788   -0.48995   -0.46839
  41 H11   S        -0.40127   -0.37843   -0.08445   -0.70804   -0.19665
  42 C1    S        -0.04890   -0.04662   -0.19746    0.04481    0.00315
  43 C1    S         0.31036    0.30751    1.26308   -0.28726   -0.01324
  44 C1    PX        0.08405    0.29573    0.10373   -0.11087    0.14140
  45 C1    PY       -0.38471   -0.28649    0.23143    0.18993   -0.12884
  46 C1    PZ        0.10028   -0.00662    0.28132    0.07557    0.02628
  47 H2    S        -0.48724   -0.42347   -0.48869    0.25259   -0.13400
  48 H1    S         0.08903    0.09275   -0.84067   -0.05610    0.07168
  49 H19   S        -0.05732   -0.24941   -0.45793    0.20122   -0.03388
  50 H14   S        -0.29630   -0.08958   -0.01415   -0.04406    0.32385
  51 C2    S        -0.08518    0.05010    0.01054    0.06886   -0.01201
  52 C2    S         0.53377   -0.32431   -0.07428   -0.45284    0.08341
  53 C2    PX        0.02161   -0.09321   -0.11482   -0.13752   -0.10798
  54 C2    PY        0.07268   -0.26967   -0.09283   -0.32172    0.04907
  55 C2    PZ       -0.30401    0.14471   -0.05504   -0.27076    0.21161
  56 H4    S        -0.43406    0.35317    0.00838    0.19143    0.02525
  57 H6    S        -0.16477    0.25751    0.16068    0.44216   -0.02017
  58 H10   S         0.02322   -0.05521    0.01089    0.31228   -0.23876

  MO:                  51         52         53         54         55
  Eigenvalues:       0.78089    0.79450    0.79575    0.80623    0.81750
         (ev):      21.24909   21.61957   21.65350   21.93855   22.24534

                        A          A          A          A          A 
   1 C3    S        -0.00631   -0.00164    0.08993    0.06841   -0.03806
   2 C3    S         0.03663    0.02253   -0.56033   -0.44869    0.26110
   3 C3    PX       -0.39834    0.01903   -0.07770    0.31262   -0.34149
   4 C3    PY        0.00418    0.00331   -0.04364   -0.04719    0.18999
   5 C3    PZ        0.15954   -0.31324    0.04558    0.39993   -0.36383
   6 H3    S         0.32226   -0.21037    0.31560    0.31748   -0.22697
   7 C4    S        -0.01076   -0.01171   -0.00106    0.01235   -0.00141
   8 C4    S         0.06519    0.06641    0.00080   -0.07904    0.01095
   9 C4    PX       -0.12750   -0.22827    0.13874   -0.34956   -0.13827
  10 C4    PY       -0.11724    0.25492    0.30635   -0.35141    0.26039
  11 C4    PZ       -0.07164    0.21981   -0.16803   -0.09587   -0.20320
  12 C5    S        -0.07411    0.04800    0.00905    0.03421    0.04499
  13 C5    S         0.46151   -0.31693   -0.04677   -0.23638   -0.30155
  14 C5    PX        0.16369    0.04530   -0.05206   -0.41931   -0.22993
  15 C5    PY        0.23240   -0.12090    0.05799    0.22230   -0.09152
  16 C5    PZ       -0.13237   -0.52809    0.25480   -0.38668   -0.19957
  17 H20   S        -0.32283   -0.07377    0.19458    0.51058   -0.41528
  18 C6    S         0.04104   -0.06947   -0.04865   -0.00438    0.06890
  19 C6    S        -0.24365    0.44430    0.30506    0.01110   -0.46084
  20 C6    PX        0.20925    0.33895   -0.02811    0.23131   -0.02205
  21 C6    PY        0.10469   -0.00337   -0.34398   -0.11805   -0.15771
  22 C6    PZ       -0.29967   -0.34325   -0.02435    0.30270    0.53005
  23 H7    S        -0.06161   -0.23866    0.09652    0.19761    0.54903
  24 H8    S         0.02913   -0.43637   -0.36656    0.09019    0.36812
  25 C8    S         0.11124    0.00202    0.04783   -0.02515   -0.01108
  26 C8    S        -0.72122   -0.00521   -0.31880    0.16788    0.06901
  27 C8    PX        0.46927   -0.00298    0.09088    0.03606    0.23236
  28 C8    PY        0.05197   -0.19482   -0.26474    0.14566   -0.11249
  29 C8    PZ        0.03822    0.26649   -0.43389    0.32142    0.08505
  30 H16   S         0.21378   -0.25541    0.10059   -0.10991   -0.19275
  31 H15   S         0.71362    0.05999    0.04458    0.04171    0.18856
  32 H17   S         0.22263   -0.02993    0.58535   -0.33927   -0.02504
  33 H13   S        -0.00480    0.26402   -0.02930    0.49488    0.19355
  34 C7    S        -0.05488    0.03162   -0.04109   -0.02231   -0.02568
  35 C7    S         0.36106   -0.21419    0.26531    0.15313    0.16911
  36 C7    PX        0.12514    0.08259   -0.01967    0.21989    0.09466
  37 C7    PY       -0.20684    0.14469   -0.17843   -0.21023   -0.13573
  38 C7    PZ       -0.23243    0.34851    0.22647   -0.24622    0.15322
  39 H5    S        -0.35381    0.32437    0.09296   -0.32149   -0.00812
  40 H9    S        -0.14635    0.25428   -0.11561    0.00628    0.03246
  41 H11   S        -0.23282    0.00301   -0.31866   -0.17937   -0.25444
  42 C1    S         0.00493    0.04502    0.04129    0.02054   -0.03800
  43 C1    S        -0.03438   -0.27834   -0.26387   -0.12628    0.24322
  44 C1    PX       -0.22409   -0.07236   -0.05028    0.18423    0.20053
  45 C1    PY       -0.13193    0.01633    0.29293    0.11835    0.11449
  46 C1    PZ        0.32870    0.55477   -0.07827    0.09918   -0.22467
  47 H2    S        -0.17230   -0.09152    0.36376    0.03708    0.01395
  48 H1    S        -0.08281   -0.21971   -0.02880   -0.08266   -0.05824
  49 H19   S         0.36279    0.49305    0.04533   -0.01549   -0.36685
  50 H14   S        -0.27686    0.52038   -0.15392    0.18061    0.29293
  51 C2    S         0.02068   -0.04008   -0.13773   -0.04754   -0.01944
  52 C2    S        -0.13077    0.25949    0.88631    0.30524    0.13579
  53 C2    PX        0.30636    0.03859   -0.11158   -0.09224    0.40665
  54 C2    PY        0.05158   -0.05889    0.11769    0.21890   -0.00029
  55 C2    PZ       -0.02545    0.10974    0.08650   -0.24815    0.35382
  56 H4    S         0.10263    0.00087   -0.42093   -0.41607    0.25833
  57 H6    S        -0.17887   -0.17124   -0.30971   -0.08434   -0.49694
  58 H10   S         0.21199   -0.15168   -0.52477    0.02749   -0.07455

  MO:                  56         57         58
  Eigenvalues:       0.83149    0.83410    0.84389
         (ev):      22.62604   22.69701   22.96351

                        A          A          A 
   1 C3    S        -0.02576   -0.06225    0.06521
   2 C3    S         0.17145    0.40993   -0.41754
   3 C3    PX        0.57380    0.02022    0.11710
   4 C3    PY        0.20289   -0.46185   -0.01159
   5 C3    PZ       -0.37630   -0.10994    0.00330
   6 H3    S        -0.59650   -0.21820    0.16045
   7 C4    S        -0.01017   -0.00221    0.00748
   8 C4    S         0.06262    0.01265   -0.04615
   9 C4    PX       -0.52263    0.29804   -0.11600
  10 C4    PY       -0.07679   -0.16395    0.35728
  11 C4    PZ        0.09337    0.69613    0.16456
  12 C5    S        -0.08719    0.06429    0.00677
  13 C5    S         0.55480   -0.42467   -0.04936
  14 C5    PX       -0.08997    0.33570    0.11057
  15 C5    PY        0.02556    0.27414   -0.60283
  16 C5    PZ       -0.00145   -0.27703   -0.17292
  17 H20   S         0.28352   -0.22615    0.26613
  18 C6    S         0.05587    0.07146    0.02159
  19 C6    S        -0.35487   -0.45615   -0.14082
  20 C6    PX        0.07760    0.00743   -0.09936
  21 C6    PY       -0.09981   -0.18255    0.69781
  22 C6    PZ        0.02452   -0.05267    0.13040
  23 H7    S         0.26110    0.31149   -0.39152
  24 H8    S         0.10846    0.07125    0.57292
  25 C8    S         0.09796    0.06042    0.02532
  26 C8    S        -0.63805   -0.39254   -0.16593
  27 C8    PX        0.00261   -0.35374   -0.01064
  28 C8    PY        0.01329   -0.00010   -0.22144
  29 C8    PZ        0.05393   -0.14242   -0.04607
  30 H16   S         0.25529    0.27046   -0.04483
  31 H15   S         0.25317   -0.12936    0.02543
  32 H17   S         0.26298    0.24845    0.22051
  33 H13   S        -0.20508    0.37066   -0.31620
  34 C7    S         0.00312   -0.05217   -0.09314
  35 C7    S        -0.01910    0.34037    0.60986
  36 C7    PX        0.31072   -0.11565    0.00352
  37 C7    PY        0.00670    0.25441    0.08462
  38 C7    PZ       -0.07198   -0.26156   -0.07815
  39 H5    S        -0.16235   -0.29113   -0.35521
  40 H9    S         0.21012   -0.22899   -0.25603
  41 H11   S        -0.05157    0.13822   -0.14304
  42 C1    S        -0.00818   -0.06262   -0.00969
  43 C1    S         0.04661    0.40302    0.06205
  44 C1    PX       -0.08547   -0.03998    0.07904
  45 C1    PY        0.05705    0.10564   -0.38247
  46 C1    PZ       -0.00615   -0.00443   -0.04648
  47 H2    S         0.04508   -0.09584   -0.27246
  48 H1    S        -0.04668   -0.23424    0.21786
  49 H19   S         0.00942   -0.16200   -0.03582
  50 H14   S        -0.27845    0.16644    0.45562
  51 C2    S         0.00261   -0.06413   -0.05295
  52 C2    S        -0.01301    0.42101    0.34199
  53 C2    PX       -0.47198   -0.02581   -0.09255
  54 C2    PY       -0.12368    0.05709    0.00428
  55 C2    PZ        0.34104   -0.13443   -0.04661
  56 H4    S         0.12036   -0.25812   -0.19267
  57 H6    S         0.32130   -0.15002   -0.06740
  58 H10   S        -0.47289   -0.10326   -0.16906

  Dipole moment:  X =  -0.011147  Y =   0.000921  Z =  -0.028825
  Total Dipole:   0.030919 Debye

  Mulliken Population Analysis

    AO  atom type      Occupancy
    --  ---- ----      ---------

     1  C3    S        1.992116
     2  C3    S        1.183018
     3  C3    PX       1.003855
     4  C3    PY       0.940625
     5  C3    PZ       0.980468
     6  H3    S        0.949251
     7  C4    S        1.992146
     8  C4    S        1.173384
     9  C4    PX       0.927681
    10  C4    PY       0.927031
    11  C4    PZ       0.924807
    12  C5    S        1.992148
    13  C5    S        1.185551
    14  C5    PX       0.943888
    15  C5    PY       1.006417
    16  C5    PZ       0.975319
    17  H20   S        0.950243
    18  C6    S        1.992041
    19  C6    S        1.176953
    20  C6    PX       0.944873
    21  C6    PY       1.007670
    22  C6    PZ       0.976777
    23  H7    S        0.948187
    24  H8    S        0.948056
    25  C8    S        1.992109
    26  C8    S        1.188763
    27  C8    PX       0.997004
    28  C8    PY       1.014607
    29  C8    PZ       0.989407
    30  H16   S        0.945446
    31  H15   S        0.946095
    32  H17   S        0.944799
    33  H13   S        0.951745
    34  C7    S        1.992108
    35  C7    S        1.188697
    36  C7    PX       1.016033
    37  C7    PY       0.984678
    38  C7    PZ       1.000673
    39  H5    S        0.944770
    40  H9    S        0.945410
    41  H11   S        0.945947
    42  C1    S        1.992044
    43  C1    S        1.184086
    44  C1    PX       0.977773
    45  C1    PY       1.016321
    46  C1    PZ       1.007047
    47  H2    S        0.943955
    48  H1    S        0.944248
    49  H19   S        0.943002
    50  H14   S        0.950731
    51  C2    S        1.992029
    52  C2    S        1.183158
    53  C2    PX       1.017672
    54  C2    PY       0.980600
    55  C2    PZ       1.008094
    56  H4    S        0.942546
    57  H6    S        0.943067
    58  H10   S        0.942831

   Atom         Occupancy      Charge  
   ------      -----------  -----------

   C3           6.100082    -0.100082
   H3           0.949251     0.050749
   C4           5.945049     0.054951
   C5           6.103321    -0.103321
   H20          0.950243     0.049757
   C6           6.098314    -0.098314
   H7           0.948187     0.051813
   H8           0.948056     0.051944
   C8           6.181890    -0.181890
   H16          0.945446     0.054554
   H15          0.946095     0.053905
   H17          0.944799     0.055201
   H13          0.951745     0.048255
   C7           6.182190    -0.182190
   H5           0.944770     0.055230
   H9           0.945410     0.054590
   H11          0.945947     0.054053
   C1           6.177271    -0.177271
   H2           0.943955     0.056045
   H1           0.944248     0.055752
   H19          0.943002     0.056998
   H14          0.950731     0.049269
   C2           6.181554    -0.181554
   H4           0.942546     0.057454
   H6           0.943067     0.056933
   H10          0.942831     0.057169
  Total Charge =    0.00
  Dipole :  x  =   -0.0200,  y  =   -0.0048,  z  =   -0.0473  =    0.0516 debye
   

  Natural Atomic Orbital Populations

  Nao  Atom    Type   Basis  Occupancy
  --- ------  ------- -----  ---------

    1 C3      S        MIN    1.999936
    2 C3      S        MIN    1.086786
    3 C3      PX       MIN    1.014917
    4 C3      PY       MIN    0.960972
    5 C3      PZ       MIN    0.995046
    6 H3      S        MIN    0.972704
    7 C4      S        MIN    1.999986
    8 C4      S        MIN    1.096833
    9 C4      PX       MIN    0.936772
   10 C4      PY       MIN    0.935644
   11 C4      PZ       MIN    0.932736
   12 C5      S        MIN    1.999933
   13 C5      S        MIN    1.091429
   14 C5      PX       MIN    0.967082
   15 C5      PY       MIN    1.016486
   16 C5      PZ       MIN    0.990561
   17 H20     S        MIN    0.973476
   18 C6      S        MIN    1.999949
   19 C6      S        MIN    1.077137
   20 C6      PX       MIN    0.962841
   21 C6      PY       MIN    1.017969
   22 C6      PZ       MIN    0.990702
   23 H7      S        MIN    0.971072
   24 H8      S        MIN    0.970955
   25 C8      S        MIN    1.999952
   26 C8      S        MIN    1.082206
   27 C8      PX       MIN    1.016240
   28 C8      PY       MIN    1.029665
   29 C8      PZ       MIN    1.011145
   30 H16     S        MIN    0.963955
   31 H15     S        MIN    0.964540
   32 H17     S        MIN    0.963489
   33 H13     S        MIN    0.974980
   34 C7      S        MIN    1.999952
   35 C7      S        MIN    1.082076
   36 C7      PX       MIN    1.030790
   37 C7      PY       MIN    1.007261
   38 C7      PZ       MIN    1.019408
   39 H5      S        MIN    0.963446
   40 H9      S        MIN    0.963918
   41 H11     S        MIN    0.964399
   42 C1      S        MIN    1.999965
   43 C1      S        MIN    1.073481
   44 C1      PX       MIN    0.997722
   45 C1      PY       MIN    1.031371
   46 C1      PZ       MIN    1.023297
   47 H2      S        MIN    0.962426
   48 H1      S        MIN    0.962692
   49 H19     S        MIN    0.961327
   50 H14     S        MIN    0.974199
   51 C2      S        MIN    1.999961
   52 C2      S        MIN    1.072470
   53 C2      PX       MIN    1.032896
   54 C2      PY       MIN    1.000976
   55 C2      PZ       MIN    1.024739
   56 H4      S        MIN    0.960490
   57 H6      S        MIN    0.961430
   58 H10     S        MIN    0.961214

  Total MIN occupancy:  66.000000
  Total RYD occupancy:   0.000000
  Total occupancy:      66.000000


  Natural Atomic Populations and Charges

    Atom       Occupancy     Charge
   ------     -----------  -----------

   C3          6.057657    -0.057657
   H3          0.972704     0.027296
   C4          5.901971     0.098029
   C5          6.065491    -0.065491
   H20         0.973476     0.026524
   C6          6.048598    -0.048598
   H7          0.971072     0.028928
   H8          0.970955     0.029045
   C8          6.139209    -0.139209
   H16         0.963955     0.036045
   H15         0.964540     0.035460
   H17         0.963489     0.036511
   H13         0.974980     0.025020
   C7          6.139488    -0.139488
   H5          0.963446     0.036554
   H9          0.963918     0.036082
   H11         0.964399     0.035601
   C1          6.125835    -0.125835
   H2          0.962426     0.037574
   H1          0.962692     0.037308
   H19         0.961327     0.038673
   H14         0.974199     0.025801
   C2          6.131042    -0.131042
   H4          0.960490     0.039510
   H6          0.961430     0.038570
   H10         0.961214     0.038786
  Total Charge =    0.00
  Dipole :  x  =   -0.0110,  y  =    0.0120,  z  =   -0.0584  =    0.0606 debye
   
Q-minus(NAO) =  -0.1395
Q-plus(NAO)  =   0.0395

  
   Electrostatic Charges and Quadrapoles
  

    Atom          Charge
   ------      -------------

    1 C3      
      ... Q0 :  -0.307727
      ... Qx :   0.103773
      ... Qy :   0.911208
      ... Qz :   0.587409
      ... Qxx:   0.004454
      ... Qyy:   0.018386
      ... Qzz:  -0.022841
      ... Qxy:  -0.019519
      ... Qxz:  -0.033967
      ... Qyz:  -0.007256
   11 H3         0.109573   
   12 C4      
      ... Q0 :   1.190670
      ... Qx :   0.673582
      ... Qy :   0.633875
      ... Qz :   0.000543
      ... Qxx:  -0.003187
      ... Qyy:  -0.003354
      ... Qzz:   0.006541
      ... Qxy:  -0.000291
      ... Qxz:  -0.024483
      ... Qyz:  -0.024653
   22 C5      
      ... Q0 :  -0.540062
      ... Qx :   0.885593
      ... Qy :   0.226884
      ... Qz :  -0.303172
      ... Qxx:  -0.003971
      ... Qyy:  -0.022649
      ... Qzz:   0.026620
      ... Qxy:   0.010545
      ... Qxz:  -0.007006
      ... Qyz:  -0.031904
   32 H20        0.125204   
   33 C6      
      ... Q0 :  -0.265409
      ... Qx :   0.686745
      ... Qy :   0.031454
      ... Qz :   0.895086
      ... Qxx:   0.047158
      ... Qyy:   0.030436
      ... Qzz:  -0.077594
      ... Qxy:  -0.024793
      ... Qxz:  -0.008231
      ... Qyz:  -0.023860
   43 H7         0.146052   
   44 H8         0.156516   
   45 C8      
      ... Q0 :  -0.729933
      ... Qx :  -0.080111
      ... Qy :  -0.133764
      ... Qz :   0.101495
      ... Qxx:   0.029492
      ... Qyy:   0.013418
      ... Qzz:  -0.042910
      ... Qxy:  -0.004283
      ... Qxz:  -0.001400
      ... Qyz:   0.002250
   55 H16        0.149748   
   56 H15        0.149632   
   57 H17        0.154666   
   58 H13        0.125635   
   59 C7      
      ... Q0 :  -0.707293
      ... Qx :  -0.084514
      ... Qy :  -0.110943
      ... Qz :  -0.000274
      ... Qxx:   0.000494
      ... Qyy:   0.006599
      ... Qzz:  -0.007093
      ... Qxy:   0.006708
      ... Qxz:   0.003951
      ... Qyz:   0.000812
   69 H5         0.154069   
   70 H9         0.150638   
   71 H11        0.145334   
   72 C1      
      ... Q0 :  -0.622441
      ... Qx :  -0.119885
      ... Qy :   0.022537
      ... Qz :  -0.210671
      ... Qxx:  -0.094530
      ... Qyy:  -0.146870
      ... Qzz:   0.241400
      ... Qxy:   0.003441
      ... Qxz:   0.015390
      ... Qyz:  -0.005328
   82 H2         0.170511   
   83 H1         0.165577   
   84 H19        0.161445   
   85 H14        0.115622   
   86 C2      
      ... Q0 :  -0.702257
      ... Qx :  -0.107432
      ... Qy :   0.044635
      ... Qz :  -0.170937
      ... Qxx:  -0.035845
      ... Qyy:  -0.035702
      ... Qzz:   0.071547
      ... Qxy:   0.003477
      ... Qxz:   0.003614
      ... Qyz:   0.012068
   96 H4         0.163020   
   97 H6         0.168761   
   98 H10        0.172449   

  RMS fit:    1.245778
 %RMS fit:   71.040447

  Total Charge =    0.00
  Dipole :  x  =   -0.0245,  y  =   -0.0224,  z  =   -0.0391  =    0.0512 debye
   
  
   Electrostatic Charges 
  

    Atom          Charge
   ------      -------------

    1 C3         0.020293   
    2 H3         0.008839   
    3 C4         0.487988   
    4 C5        -0.163406   
    5 H20        0.036070   
    6 C6         0.035521   
    7 H7         0.052831   
    8 H8         0.050813   
    9 C8        -0.655421   
   10 H16        0.153080   
   11 H15        0.161996   
   12 H17        0.147169   
   13 H13        0.061156   
   14 C7        -0.660757   
   15 H5         0.130785   
   16 H9         0.154767   
   17 H11        0.166141   
   18 C1        -0.583849   
   19 H2         0.154818   
   20 H1         0.151712   
   21 H19        0.149306   
   22 H14        0.059416   
   23 C2        -0.522578   
   24 H4         0.134508   
   25 H6         0.131937   
   26 H10        0.136866   

  RMS fit:    1.740662
 %RMS fit:  182.022779

  Total Charge =    0.00
  Dipole :  x  =    0.0012,  y  =    0.0524,  z  =   -0.0208  =    0.0564 debye
   

  Molecule is non-linear


  Normal Modes and Vibrational Frequencies (cm-1)


                    72.53                  90.26                 137.60
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.006  0.002  0.021   -0.003  0.027  0.002   -0.080 -0.003  0.021
 H3        -0.065 -0.040 -0.024    0.041  0.086  0.038   -0.178 -0.042 -0.052
 C4        -0.015 -0.019 -0.003    0.012  0.027 -0.007   -0.007  0.015  0.004
 C5        -0.012 -0.038 -0.004    0.010  0.035 -0.004   -0.025  0.089  0.016
 H20       -0.042  0.054  0.094    0.028 -0.017 -0.061   -0.122  0.000  0.143
 C6        -0.006 -0.076 -0.009    0.047 -0.135 -0.016   -0.007 -0.002  0.009
 H7        -0.066 -0.168 -0.137    0.060 -0.233 -0.187    0.044 -0.004 -0.020
 H8         0.084 -0.167  0.100    0.080 -0.265  0.130   -0.053 -0.027  0.033
 C8        -0.014 -0.025 -0.004    0.018  0.012 -0.006    0.004 -0.066 -0.004
 H16       -0.013 -0.026 -0.006   -0.005 -0.018 -0.045    0.075 -0.042 -0.004
 H15       -0.014 -0.025 -0.005    0.010  0.058  0.002    0.017 -0.151 -0.014
 H17       -0.016 -0.026 -0.001    0.054 -0.017  0.026   -0.072 -0.065 -0.002
 H13       -0.026 -0.031  0.014   -0.037  0.086  0.103   -0.026  0.141  0.100
 C7        -0.032 -0.003 -0.023    0.021  0.035 -0.017    0.071  0.026 -0.014
 H5        -0.019 -0.001 -0.013   -0.032  0.071 -0.046    0.030  0.089 -0.031
 H9        -0.034  0.024 -0.037    0.014 -0.006  0.032    0.079 -0.054  0.013
 H11       -0.057 -0.020 -0.032    0.085  0.046 -0.046    0.160  0.050 -0.039
 C1        -0.043  0.135  0.013    0.020 -0.006  0.007    0.003 -0.076  0.006
 H2         0.010  0.240  0.164   -0.008  0.100  0.203   -0.064 -0.082  0.031
 H1        -0.133  0.245 -0.114   -0.005  0.140 -0.160    0.061 -0.055 -0.017
 H19       -0.034  0.082  0.007    0.052 -0.161 -0.005    0.020 -0.153  0.001
 H14       -0.002 -0.024 -0.020    0.029  0.119 -0.097   -0.049  0.153 -0.057
 C2         0.125  0.010  0.008   -0.119  0.006  0.039    0.032  0.027 -0.032
 H4         0.063  0.014  0.047   -0.112  0.006  0.034   -0.221 -0.030  0.045
 H6         0.174 -0.015 -0.123   -0.154  0.047  0.113    0.105  0.112 -0.343
 H10        0.236  0.040  0.090   -0.177 -0.050 -0.006    0.295  0.022  0.161


                   198.96                 239.42                 255.31
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.056  0.008  0.008   -0.039  0.001  0.021    0.019 -0.003 -0.011
 H3         0.105  0.013  0.043   -0.073 -0.031 -0.006    0.035  0.027  0.003
 C4         0.001  0.000  0.029   -0.009  0.001  0.005    0.007 -0.004 -0.010
 C5        -0.022  0.022  0.081   -0.003  0.008 -0.012    0.009 -0.007 -0.007
 H20        0.072  0.026 -0.051   -0.057  0.014  0.065    0.028 -0.010 -0.034
 C6        -0.062 -0.012  0.025   -0.001  0.012 -0.008    0.006  0.050  0.002
 H7        -0.093 -0.029  0.011    0.015  0.018 -0.006    0.014  0.082  0.051
 H8        -0.118 -0.033  0.045   -0.004  0.014 -0.010   -0.009  0.089 -0.041
 C8        -0.099 -0.019 -0.056    0.034 -0.046  0.027   -0.016  0.022 -0.021
 H16       -0.141 -0.021 -0.036    0.280  0.134  0.202   -0.042  0.020 -0.011
 H15       -0.065 -0.026 -0.156    0.076 -0.400  0.026   -0.011  0.038 -0.040
 H17       -0.176 -0.024 -0.047   -0.215  0.096 -0.128   -0.016  0.023 -0.023
 H13       -0.017  0.039  0.106    0.003  0.001 -0.028    0.025 -0.026 -0.047
 C7         0.088 -0.002  0.026    0.001  0.020 -0.022   -0.018 -0.021  0.016
 H5         0.092  0.028  0.035    0.083  0.007  0.032    0.245 -0.180  0.166
 H9         0.106 -0.062  0.009    0.016  0.083 -0.113    0.017  0.187 -0.240
 H11        0.129  0.022  0.036   -0.091 -0.012 -0.009   -0.341 -0.085  0.145
 C1         0.002  0.005 -0.116   -0.007 -0.017  0.013    0.020 -0.007 -0.009
 H2         0.038  0.037 -0.080   -0.122  0.040  0.171   -0.158  0.090  0.252
 H1         0.096  0.059 -0.175    0.051  0.101 -0.121    0.154  0.199 -0.241
 H19       -0.072 -0.067 -0.213    0.043 -0.218  0.006    0.076 -0.357 -0.053
 H14       -0.029  0.047  0.052    0.002 -0.006  0.003   -0.002 -0.037  0.027
 C2         0.035 -0.002  0.029    0.016  0.026 -0.022   -0.020 -0.027  0.035
 H4         0.147  0.027  0.000    0.334  0.072 -0.150   -0.224 -0.048  0.126
 H6         0.011 -0.051  0.149   -0.017 -0.141  0.236   -0.001  0.077 -0.123
 H10       -0.066  0.011 -0.045   -0.225  0.169 -0.194    0.131 -0.131  0.142


                   257.17                 288.79                 301.75
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.000  0.011  0.014    0.011 -0.011  0.024    0.049  0.011 -0.008
 H3        -0.003  0.016  0.013    0.014 -0.059  0.022    0.100  0.039  0.031
 C4         0.007  0.010  0.014    0.009 -0.004  0.045    0.009 -0.003 -0.001
 C5         0.011 -0.015  0.024    0.017 -0.067  0.066    0.014 -0.061  0.013
 H20        0.005 -0.012  0.013    0.021 -0.050  0.023    0.075 -0.005 -0.074
 C6         0.017 -0.065  0.011   -0.006  0.002  0.061    0.004  0.006  0.021
 H7        -0.008 -0.104 -0.041   -0.052  0.018  0.108   -0.020  0.025  0.064
 H8         0.035 -0.104  0.057   -0.026  0.035  0.023    0.001  0.038 -0.016
 C8        -0.015 -0.005 -0.007    0.011 -0.058  0.037   -0.016  0.030 -0.016
 H16        0.109  0.109  0.120   -0.069 -0.159 -0.092    0.169  0.220  0.210
 H15        0.026 -0.222 -0.054   -0.013  0.098  0.055    0.042 -0.304 -0.072
 H17       -0.198  0.085 -0.105    0.123 -0.151  0.143   -0.281  0.192 -0.195
 H13       -0.015 -0.008  0.050    0.007 -0.116 -0.008    0.008 -0.107 -0.059
 C7         0.003  0.024 -0.004   -0.033  0.067 -0.052   -0.039 -0.002 -0.003
 H5         0.255 -0.083  0.148   -0.046  0.134 -0.050   -0.282  0.093 -0.151
 H9         0.042  0.221 -0.263   -0.045  0.128 -0.055   -0.086 -0.144  0.249
 H11       -0.295 -0.052  0.086   -0.050  0.005 -0.143    0.215  0.046 -0.109
 C1         0.027  0.012 -0.027    0.040  0.013 -0.033    0.018  0.012 -0.007
 H2         0.229 -0.069 -0.273    0.047  0.054  0.033    0.006  0.041  0.048
 H1        -0.074 -0.170  0.178    0.123  0.085 -0.113    0.050  0.061 -0.061
 H19       -0.061  0.337 -0.025   -0.007 -0.086 -0.111    0.010 -0.055 -0.035
 H14        0.025  0.008  0.000    0.026 -0.120  0.128    0.024 -0.114  0.075
 C2        -0.043  0.025 -0.012   -0.039  0.056 -0.109   -0.029  0.003  0.006
 H4        -0.155 -0.021 -0.001   -0.068 -0.034 -0.196   -0.240 -0.047  0.067
 H6        -0.038  0.108 -0.100   -0.051  0.128 -0.136   -0.019  0.138 -0.147
 H10        0.029  0.002  0.040   -0.043  0.121 -0.108    0.110 -0.082  0.104


                   363.05                 372.60                 403.14
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.114  0.023 -0.012    0.067  0.004 -0.028    0.000 -0.058 -0.041
 H3         0.243  0.031  0.079    0.164  0.006  0.039    0.007 -0.054 -0.035
 C4         0.010  0.001  0.018   -0.004 -0.006 -0.005   -0.003 -0.020 -0.013
 C5        -0.017 -0.001 -0.002   -0.018  0.106  0.013   -0.040  0.037  0.053
 H20        0.165  0.030 -0.167    0.098  0.031 -0.138    0.001 -0.058 -0.041
 C6        -0.088 -0.010 -0.050    0.020  0.023  0.021   -0.036 -0.003  0.063
 H7        -0.087 -0.008 -0.042    0.060  0.005 -0.027   -0.041 -0.018  0.041
 H8        -0.089 -0.014 -0.044   -0.010 -0.015  0.059   -0.068 -0.022  0.083
 C8         0.064 -0.032  0.049    0.011 -0.098 -0.009    0.050  0.085  0.048
 H16        0.138 -0.025  0.021    0.078 -0.114 -0.073    0.080  0.142  0.129
 H15        0.047 -0.072  0.114    0.020 -0.155 -0.015    0.020  0.067  0.144
 H17        0.079 -0.040  0.058   -0.047 -0.145  0.047    0.123  0.160 -0.043
 H13        0.015  0.011 -0.001    0.003  0.201  0.157   -0.049  0.079  0.125
 C7         0.042  0.017 -0.001   -0.131 -0.018  0.014   -0.004  0.045 -0.101
 H5         0.094  0.026  0.036   -0.192 -0.096 -0.041    0.007  0.142 -0.077
 H9         0.058  0.032 -0.065   -0.178  0.073  0.106   -0.004  0.107 -0.145
 H11        0.004  0.005  0.006   -0.176 -0.044  0.004   -0.027 -0.027 -0.202
 C1        -0.137 -0.023  0.011    0.041  0.009 -0.006    0.001  0.000 -0.020
 H2        -0.190 -0.030  0.026    0.065 -0.004 -0.041    0.045  0.000 -0.044
 H1        -0.193 -0.034  0.021    0.066 -0.009  0.016    0.056  0.001 -0.019
 H19       -0.075 -0.019  0.078    0.013  0.032 -0.028   -0.059  0.001 -0.081
 H14        0.004  0.014 -0.019   -0.098  0.207 -0.103   -0.103  0.082 -0.002
 C2         0.001  0.026 -0.017    0.023 -0.013  0.000    0.024 -0.107  0.015
 H4        -0.108 -0.023 -0.012    0.021 -0.005  0.011    0.027 -0.054  0.076
 H6        -0.021  0.140 -0.053    0.006  0.006  0.032    0.033 -0.146  0.018
 H10        0.032 -0.036  0.005    0.002 -0.054 -0.016    0.040 -0.153  0.024


                   465.71                 544.45                 561.62
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.032 -0.074  0.059    0.021 -0.004  0.104    0.024  0.019  0.019
 H3         0.047 -0.107  0.068   -0.075  0.031  0.041    0.175  0.013  0.122
 C4         0.023 -0.026  0.087    0.065 -0.087 -0.026   -0.105 -0.063  0.004
 C5         0.062  0.037 -0.027    0.011  0.021  0.028   -0.059  0.001 -0.067
 H20        0.043 -0.099  0.048   -0.004 -0.011  0.185    0.065  0.105 -0.162
 C6         0.031  0.022 -0.090   -0.025  0.009  0.011    0.044  0.013 -0.007
 H7         0.057  0.026 -0.096   -0.041  0.010  0.021    0.090  0.023 -0.013
 H8         0.045  0.012 -0.080   -0.049  0.008  0.010    0.088  0.029 -0.023
 C8        -0.099  0.012  0.014    0.032  0.043 -0.051   -0.065 -0.004  0.101
 H16       -0.210  0.013  0.080   -0.078  0.072  0.059   -0.052  0.024  0.144
 H15       -0.054  0.041 -0.133    0.033  0.118 -0.076   -0.102  0.012  0.198
 H17       -0.179  0.034 -0.007    0.089  0.121 -0.146    0.024  0.045  0.042
 H13        0.142  0.084  0.011    0.069  0.120  0.161   -0.034  0.044 -0.008
 C7        -0.016  0.068 -0.024   -0.016 -0.102 -0.064    0.032 -0.058 -0.050
 H5        -0.039  0.184 -0.019   -0.047 -0.140 -0.094    0.107  0.060  0.019
 H9        -0.029  0.147 -0.033   -0.045 -0.035 -0.018    0.090 -0.172 -0.166
 H11       -0.027 -0.019 -0.162   -0.053 -0.132 -0.083    0.098 -0.035 -0.058
 C1        -0.020 -0.006  0.020   -0.028 -0.005 -0.002    0.068  0.012  0.002
 H2        -0.100 -0.023  0.034   -0.044 -0.010 -0.002    0.090  0.015 -0.004
 H1        -0.091 -0.026  0.041   -0.020 -0.007  0.001    0.097  0.019 -0.004
 H19        0.072 -0.002  0.117   -0.023 -0.015  0.002    0.043  0.007 -0.026
 H14        0.094  0.082 -0.075   -0.099  0.121 -0.089   -0.098  0.034 -0.105
 C2         0.006 -0.052 -0.014   -0.017  0.077  0.013    0.004  0.047  0.005
 H4         0.000 -0.098 -0.062   -0.023 -0.040 -0.119   -0.024  0.005 -0.029
 H6        -0.002 -0.017 -0.022   -0.043  0.176  0.005    0.000  0.093 -0.024
 H10       -0.002 -0.012 -0.019   -0.059  0.189 -0.013    0.013  0.077  0.014


                   846.60                 866.80                 931.12
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.035 -0.060  0.113    0.001 -0.009  0.020   -0.092 -0.011  0.017
 H3         0.094 -0.054  0.161    0.050  0.009  0.057    0.286  0.175  0.297
 C4        -0.026  0.010 -0.016    0.000  0.000  0.000    0.000 -0.003  0.008
 C5        -0.102 -0.010 -0.089   -0.007  0.050  0.007    0.033  0.010  0.032
 H20        0.062 -0.050  0.040    0.022 -0.008 -0.045    0.083 -0.102 -0.452
 C6        -0.008 -0.006  0.023   -0.012  0.068  0.007    0.005 -0.012 -0.004
 H7         0.046  0.007  0.021    0.019 -0.197 -0.449    0.018  0.031  0.064
 H8         0.041  0.018  0.000    0.063 -0.281  0.399   -0.055  0.029 -0.054
 C8         0.053  0.016 -0.076    0.003  0.002 -0.003    0.025  0.001 -0.028
 H16        0.068  0.016 -0.091   -0.009  0.003  0.005   -0.018  0.008  0.005
 H15        0.056  0.020 -0.076    0.000  0.017 -0.002    0.031  0.036 -0.053
 H17        0.070  0.020 -0.086    0.015  0.009 -0.012    0.036  0.029 -0.062
 H13       -0.154 -0.016 -0.079    0.075 -0.127 -0.324    0.020 -0.005  0.017
 C7        -0.002  0.077  0.056   -0.001 -0.023 -0.016    0.000 -0.009 -0.004
 H5         0.027  0.074  0.078   -0.013 -0.038 -0.027   -0.009 -0.022 -0.013
 H9         0.017  0.021  0.044   -0.010 -0.007 -0.001   -0.009  0.019  0.006
 H11        0.028  0.133  0.121   -0.014 -0.032 -0.019   -0.023 -0.024 -0.012
 C1         0.016  0.002  0.009   -0.003  0.009  0.001   -0.007 -0.006 -0.006
 H2         0.089  0.015 -0.007   -0.171 -0.123 -0.136    0.020  0.027  0.035
 H1         0.077  0.022 -0.013    0.204 -0.084  0.113   -0.087  0.012 -0.029
 H19       -0.061  0.000 -0.073    0.015 -0.089 -0.009    0.009  0.029  0.022
 H14       -0.142 -0.022 -0.084   -0.007 -0.204  0.292    0.075  0.003  0.043
 C2         0.008 -0.044  0.003   -0.002 -0.002  0.002   -0.033  0.001  0.010
 H4        -0.001 -0.198 -0.165    0.004 -0.026 -0.030    0.158  0.062 -0.028
 H6        -0.004  0.054 -0.054    0.010 -0.008 -0.030    0.136 -0.307 -0.235
 H10       -0.015  0.114 -0.010    0.009  0.049  0.012    0.145  0.336  0.151


                  1030.20                1059.10                1096.89
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.021 -0.004  0.043   -0.006 -0.005 -0.032    0.012  0.027  0.047
 H3        -0.006 -0.017  0.026   -0.001 -0.011 -0.033   -0.009  0.150  0.049
 C4        -0.012  0.054 -0.013    0.067 -0.016  0.024    0.008  0.080 -0.039
 C5        -0.010  0.093  0.026   -0.004  0.033 -0.114    0.070 -0.014 -0.026
 H20        0.001  0.037  0.084    0.003 -0.060 -0.029    0.022 -0.002  0.049
 C6         0.007 -0.027 -0.010   -0.006 -0.014  0.078    0.017 -0.004  0.049
 H7         0.231  0.085  0.075    0.174  0.027  0.074   -0.073 -0.019  0.071
 H8        -0.276  0.012 -0.075    0.026  0.008  0.063    0.185  0.029  0.030
 C8        -0.020  0.013  0.011    0.008 -0.013  0.048   -0.047  0.027  0.044
 H16        0.060  0.000 -0.055   -0.186 -0.037  0.119    0.085 -0.018 -0.105
 H15       -0.035 -0.030  0.068    0.079  0.051 -0.187   -0.050 -0.084  0.083
 H17       -0.021 -0.032  0.065   -0.131  0.002  0.038   -0.129 -0.090  0.190
 H13       -0.058 -0.106 -0.279    0.019 -0.006 -0.201    0.018  0.042  0.090
 C7         0.005 -0.042 -0.051    0.026 -0.012  0.010   -0.009 -0.016 -0.063
 H5        -0.015 -0.157 -0.087   -0.047  0.009 -0.036    0.025 -0.217 -0.079
 H9        -0.008 -0.051 -0.011   -0.025  0.152  0.070    0.007 -0.162 -0.026
 H11       -0.024 -0.019  0.013   -0.045 -0.117 -0.109    0.015  0.116  0.142
 C1         0.012 -0.040 -0.008   -0.064 -0.027  0.024   -0.063  0.012  0.006
 H2         0.240  0.135  0.171    0.221  0.047 -0.006   -0.080 -0.059 -0.112
 H1        -0.313  0.067 -0.139    0.063  0.070 -0.085    0.166 -0.008  0.031
 H19        0.009  0.150  0.044   -0.350  0.008 -0.257   -0.188 -0.086 -0.147
 H14        0.117 -0.130  0.285    0.012 -0.035 -0.046    0.142  0.088 -0.137
 C2         0.012 -0.035 -0.003   -0.008  0.037  0.002   -0.002 -0.072 -0.007
 H4        -0.031 -0.138 -0.094    0.014  0.130  0.092    0.030 -0.194 -0.158
 H6        -0.022  0.070  0.003    0.011 -0.039  0.018    0.017 -0.051 -0.097
 H10       -0.035 -0.011 -0.038    0.024 -0.012  0.026   -0.004  0.087 -0.007


                  1133.86                1151.73                1205.58
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.009 -0.013  0.006    0.016  0.001  0.005    0.011 -0.048  0.035
 H3         0.033 -0.120  0.026   -0.017  0.071 -0.011    0.085 -0.305  0.064
 C4        -0.058  0.016  0.060    0.057  0.055  0.022   -0.005  0.028  0.012
 C5         0.032  0.012  0.007   -0.088 -0.019 -0.021    0.002  0.002 -0.001
 H20       -0.015  0.034 -0.013    0.038 -0.134  0.035    0.055 -0.211  0.016
 C6         0.011  0.000  0.013   -0.044 -0.011 -0.034   -0.006  0.001  0.003
 H7         0.048  0.010  0.016   -0.181 -0.028 -0.008   -0.017 -0.005 -0.001
 H8         0.046  0.007  0.011   -0.054  0.007 -0.061   -0.036 -0.010  0.013
 C8         0.054  0.064 -0.049    0.020  0.049  0.058    0.028 -0.009  0.014
 H16        0.165 -0.030 -0.282   -0.021 -0.067 -0.119   -0.119 -0.012  0.090
 H15        0.120 -0.065 -0.186    0.132 -0.046 -0.236    0.074  0.059 -0.143
 H17       -0.127 -0.101  0.147   -0.298 -0.122  0.276   -0.051  0.030 -0.028
 H13        0.067  0.016 -0.001   -0.240 -0.037  0.020   -0.004  0.007  0.009
 C7        -0.063 -0.070  0.013    0.030 -0.051 -0.024   -0.040  0.030 -0.075
 H5         0.092  0.343  0.188   -0.042 -0.067 -0.080    0.084 -0.248 -0.042
 H9         0.065 -0.240 -0.306   -0.015  0.085  0.025    0.025 -0.308 -0.068
 H11        0.113 -0.120 -0.191   -0.041 -0.149 -0.127    0.054  0.302  0.302
 C1        -0.025 -0.006  0.003    0.070  0.025  0.004    0.006  0.000 -0.003
 H2         0.026  0.002 -0.014   -0.072 -0.020  0.011   -0.008  0.002  0.008
 H1         0.013  0.012 -0.019    0.051 -0.034  0.076   -0.017 -0.004  0.002
 H19       -0.091 -0.006 -0.063    0.218 -0.009  0.141    0.029  0.006  0.022
 H14        0.098  0.014  0.010   -0.104 -0.006 -0.040   -0.016  0.003 -0.002
 C2         0.006  0.016 -0.003   -0.016 -0.001  0.000   -0.013  0.055 -0.033
 H4        -0.024  0.043  0.044    0.047  0.032  0.003   -0.001  0.301  0.237
 H6        -0.014  0.034  0.047    0.028 -0.096 -0.051    0.007 -0.123  0.074
 H10       -0.008 -0.068 -0.016    0.033  0.061  0.038    0.056 -0.188  0.012


                  1211.48                1239.95                1252.64
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.036 -0.096 -0.011   -0.051 -0.003  0.037    0.005  0.014  0.002
 H3        -0.013 -0.145 -0.053    0.142 -0.247  0.152   -0.015  0.044 -0.008
 C4         0.001  0.011 -0.006   -0.040  0.039  0.044   -0.004 -0.006  0.010
 C5        -0.011  0.000  0.002   -0.007  0.029  0.009    0.054  0.010 -0.045
 H20        0.066 -0.339  0.061   -0.043  0.203 -0.127    0.006  0.000  0.011
 C6         0.013  0.000 -0.012   -0.003 -0.039 -0.019   -0.155 -0.019 -0.029
 H7         0.049  0.013 -0.008   -0.132  0.000  0.104   -0.236 -0.040 -0.032
 H8         0.082  0.020 -0.030    0.164  0.076 -0.135   -0.271 -0.054 -0.001
 C8        -0.070  0.038 -0.038    0.017 -0.010 -0.033   -0.015 -0.004 -0.018
 H16        0.319  0.050 -0.239    0.003  0.025  0.029    0.053  0.019 -0.018
 H15       -0.181 -0.140  0.346    0.002  0.042 -0.003   -0.049 -0.014  0.085
 H17        0.109 -0.071  0.083    0.093  0.051 -0.111    0.068  0.009 -0.037
 H13       -0.011 -0.003 -0.003   -0.211 -0.053 -0.024    0.248  0.053 -0.079
 C7         0.030 -0.005  0.002    0.051 -0.034 -0.019   -0.010  0.003 -0.001
 H5        -0.054 -0.041 -0.061   -0.090 -0.152 -0.138    0.018  0.015  0.022
 H9        -0.025  0.138  0.089   -0.041  0.178  0.136    0.012 -0.049 -0.038
 H11       -0.050 -0.077 -0.059   -0.098 -0.147 -0.092    0.017  0.026  0.019
 C1        -0.013  0.000  0.009   -0.004  0.033  0.021    0.084  0.000  0.093
 H2         0.023 -0.005 -0.021   -0.075 -0.053 -0.088    0.280  0.043  0.079
 H1         0.052  0.011 -0.002    0.204 -0.013  0.081    0.246  0.045  0.060
 H19       -0.071 -0.015 -0.055   -0.036 -0.078 -0.045   -0.029  0.007 -0.030
 H14        0.043  0.007 -0.004    0.324  0.036  0.019    0.175  0.051 -0.091
 C2        -0.024  0.078  0.032    0.035  0.003 -0.026   -0.005 -0.008 -0.006
 H4         0.051  0.196  0.117   -0.092  0.010  0.056    0.010  0.002 -0.002
 H6         0.023 -0.043  0.013   -0.044  0.115  0.118    0.007 -0.038 -0.020
 H10        0.055  0.121  0.098   -0.042 -0.225 -0.091    0.009  0.000  0.003


                  1282.12                1326.45                1327.56
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.034 -0.109 -0.081   -0.056  0.009  0.048   -0.042 -0.018 -0.032
 H3         0.034 -0.145 -0.045    0.115 -0.114  0.160    0.034 -0.045  0.016
 C4        -0.006  0.001 -0.039   -0.006 -0.027 -0.009   -0.010 -0.018  0.014
 C5         0.046  0.025 -0.025    0.044 -0.046 -0.059   -0.031 -0.058  0.082
 H20       -0.037 -0.001 -0.169   -0.035  0.172 -0.129   -0.046  0.102 -0.118
 C6        -0.015 -0.020  0.043   -0.006  0.033  0.073   -0.007  0.040 -0.099
 H7        -0.170 -0.030  0.104   -0.025 -0.033 -0.020    0.224  0.041 -0.216
 H8        -0.096 -0.013  0.033   -0.190 -0.086  0.199    0.108  0.001 -0.058
 C8         0.007  0.004  0.029   -0.020  0.051 -0.004    0.025  0.037  0.013
 H16       -0.068 -0.032  0.013    0.141  0.001 -0.184    0.022 -0.028 -0.099
 H15        0.046  0.006 -0.088   -0.019 -0.087  0.040    0.081 -0.026 -0.123
 H17       -0.099 -0.019  0.062   -0.073 -0.078  0.150   -0.121 -0.050  0.122
 H13       -0.040 -0.018 -0.057    0.237  0.073  0.039    0.150  0.031  0.151
 C7        -0.011  0.026 -0.006    0.046  0.013  0.002    0.023  0.026 -0.031
 H5         0.018 -0.015  0.006   -0.050 -0.090 -0.080   -0.016 -0.176 -0.093
 H9         0.005 -0.038 -0.012   -0.022  0.159  0.134   -0.018  0.029  0.101
 H11        0.013  0.085  0.070   -0.059 -0.032  0.004   -0.040  0.082  0.105
 C1         0.011  0.013 -0.018    0.011 -0.020 -0.042   -0.008 -0.027  0.058
 H2        -0.104 -0.017 -0.007   -0.046  0.028  0.069    0.264  0.039  0.031
 H1        -0.034 -0.031  0.032   -0.223 -0.022 -0.049    0.124  0.071 -0.048
 H19        0.104 -0.008  0.072    0.125  0.062  0.100   -0.211  0.015 -0.141
 H14        0.107  0.011 -0.008   -0.203  0.010 -0.142   -0.169 -0.006  0.023
 C2         0.042  0.046  0.098    0.024  0.002 -0.039    0.026  0.004  0.027
 H4        -0.044 -0.192 -0.131   -0.061  0.054  0.069   -0.036 -0.099 -0.057
 H6        -0.046  0.384  0.088   -0.024  0.028  0.083   -0.024  0.161  0.044
 H10       -0.080  0.256  0.024   -0.018 -0.214 -0.078   -0.047  0.043 -0.023


                  1462.97                1474.37                1527.39
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.048  0.021 -0.049   -0.045 -0.010  0.017   -0.045  0.024 -0.030
 H3        -0.045 -0.167 -0.136    0.074 -0.022  0.102    0.012  0.130  0.018
 C4        -0.094  0.060  0.103    0.066  0.118 -0.026    0.039  0.063  0.112
 C5        -0.015 -0.049 -0.026    0.017 -0.050 -0.004   -0.032 -0.022 -0.027
 H20       -0.008  0.008  0.130    0.039 -0.221 -0.095    0.025 -0.265 -0.056
 C6        -0.012  0.054  0.043   -0.010  0.080 -0.014    0.004 -0.056  0.010
 H7         0.030 -0.017 -0.096   -0.095 -0.034 -0.177    0.318  0.065  0.082
 H8         0.075 -0.031  0.153    0.036 -0.049  0.136   -0.226 -0.009 -0.063
 C8         0.031 -0.022 -0.022   -0.022 -0.042 -0.003   -0.013 -0.019 -0.028
 H16        0.001  0.000  0.026   -0.065  0.031  0.153    0.071  0.039  0.021
 H15        0.053  0.072 -0.106   -0.081  0.047  0.131   -0.046  0.029  0.057
 H17        0.087  0.072 -0.140    0.067  0.030 -0.088    0.126  0.030 -0.094
 H13        0.106  0.053  0.082   -0.275 -0.038  0.162    0.243  0.056 -0.040
 C7         0.032 -0.015 -0.029   -0.023 -0.037  0.020   -0.009 -0.010 -0.020
 H5        -0.049 -0.166 -0.115    0.005  0.098  0.059    0.007 -0.108 -0.030
 H9        -0.006  0.019  0.065    0.025 -0.063 -0.132    0.024 -0.125 -0.063
 H11       -0.071 -0.068 -0.033    0.046 -0.106 -0.137    0.000 -0.024 -0.042
 C1         0.011 -0.033 -0.028    0.006 -0.052  0.009   -0.004  0.058 -0.007
 H2         0.033  0.037  0.080    0.171  0.049  0.099   -0.171 -0.045 -0.102
 H1        -0.170 -0.006 -0.067   -0.114  0.036 -0.097    0.118 -0.031  0.102
 H19        0.060  0.068  0.051   -0.055  0.078 -0.017    0.054 -0.073  0.015
 H14        0.209  0.076 -0.158   -0.039  0.045 -0.115   -0.242 -0.040 -0.023
 C2        -0.035 -0.018  0.040    0.043  0.005  0.002    0.044 -0.008  0.012
 H4         0.066 -0.069 -0.074   -0.056 -0.054 -0.008   -0.044 -0.098 -0.039
 H6         0.025 -0.064 -0.112   -0.019  0.134  0.085   -0.012  0.151  0.052
 H10        0.012  0.205  0.085   -0.041 -0.090 -0.064   -0.058 -0.038 -0.065


                  1543.19                1566.29                1584.64
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.030  0.008  0.011    0.000 -0.007  0.032   -0.004  0.027  0.006
 H3         0.081 -0.469  0.000   -0.024  0.200  0.041    0.047 -0.188  0.023
 C4        -0.026  0.073 -0.083   -0.094  0.013 -0.113   -0.026  0.060 -0.039
 C5         0.051 -0.029  0.011   -0.016 -0.026  0.033   -0.008  0.035  0.015
 H20       -0.027  0.177  0.079    0.089 -0.404  0.035    0.038 -0.166  0.016
 C6         0.021 -0.019 -0.026   -0.031 -0.004  0.015   -0.003 -0.037 -0.002
 H7         0.191  0.046  0.006    0.297  0.050 -0.041   -0.351 -0.064  0.115
 H8        -0.399 -0.064 -0.013   -0.027 -0.002  0.015    0.416  0.098 -0.124
 C8         0.008 -0.018  0.013    0.031 -0.005  0.030    0.009 -0.014  0.005
 H16       -0.099 -0.010  0.091   -0.121 -0.047  0.044   -0.058 -0.004  0.062
 H15       -0.002  0.040  0.014    0.069  0.035 -0.100    0.002  0.045  0.003
 H17       -0.057  0.008 -0.011   -0.113  0.019  0.009   -0.034  0.012 -0.021
 H13       -0.003  0.001  0.093    0.225  0.044  0.037    0.478  0.090 -0.146
 C7         0.013 -0.018  0.030    0.024 -0.010  0.023    0.009 -0.016  0.013
 H5        -0.052  0.066  0.001   -0.053  0.100 -0.006   -0.033  0.023 -0.011
 H9         0.017  0.073 -0.044   -0.013  0.148  0.045    0.003  0.041 -0.009
 H11       -0.001 -0.106 -0.103   -0.031 -0.056 -0.017   -0.010 -0.074 -0.067
 C1        -0.015  0.040  0.024    0.001  0.018 -0.014    0.005 -0.026 -0.006
 H2        -0.066 -0.040 -0.090   -0.048  0.006 -0.011    0.069  0.020  0.044
 H1         0.151  0.010  0.068    0.039 -0.023  0.037   -0.065 -0.006 -0.035
 H19       -0.056 -0.061 -0.046    0.066 -0.008  0.045    0.013  0.008  0.012
 H14       -0.228 -0.020 -0.012    0.340  0.078 -0.064   -0.354 -0.086  0.141
 C2        -0.044 -0.006  0.020    0.032  0.016 -0.015    0.004 -0.004  0.013
 H4         0.051 -0.006 -0.032   -0.043  0.002  0.011    0.000 -0.053 -0.039
 H6         0.025 -0.126 -0.095   -0.003  0.049  0.072    0.013 -0.002 -0.018
 H10        0.025  0.111  0.078   -0.014 -0.131 -0.057   -0.018 -0.003 -0.003


                  1612.86                1685.84                1723.40
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.015 -0.008  0.003    0.032 -0.138  0.019   -0.002 -0.026  0.002
 H3        -0.084  0.280 -0.037   -0.066  0.401  0.007    0.013  0.022  0.018
 C4        -0.114 -0.008  0.029   -0.020  0.090 -0.008    0.044  0.031 -0.006
 C5         0.060  0.014 -0.013    0.017 -0.011  0.005   -0.110 -0.025  0.013
 H20        0.060 -0.248  0.028   -0.083  0.400  0.009   -0.030  0.130 -0.016
 C6         0.094  0.016 -0.030   -0.027 -0.011  0.003    0.076  0.013 -0.008
 H7        -0.378 -0.063  0.048    0.078  0.019  0.010   -0.212 -0.067 -0.018
 H8        -0.327 -0.066  0.026    0.103  0.014 -0.015   -0.228 -0.006 -0.013
 C8         0.019 -0.002  0.005   -0.005 -0.026  0.016    0.009 -0.003 -0.015
 H16        0.018 -0.030 -0.049    0.034 -0.013  0.015   -0.059  0.030  0.083
 H15        0.061  0.032 -0.123    0.009  0.087 -0.060   -0.031  0.010  0.095
 H17        0.014  0.053 -0.064    0.026  0.065 -0.091   -0.054 -0.052  0.048
 H13       -0.151 -0.012  0.054    0.113  0.012 -0.007    0.316  0.080 -0.027
 C7         0.031  0.008 -0.001    0.004 -0.004  0.009   -0.012 -0.027 -0.013
 H5        -0.060 -0.067 -0.075   -0.046 -0.046 -0.035    0.038  0.091  0.041
 H9         0.010  0.034  0.049    0.028 -0.028 -0.062   -0.037  0.075  0.002
 H11       -0.080 -0.047 -0.009   -0.011 -0.065 -0.076    0.066  0.059  0.069
 C1        -0.014 -0.008  0.038   -0.002  0.002 -0.009    0.054  0.005  0.042
 H2         0.020 -0.046 -0.047    0.020  0.022  0.016   -0.223 -0.161 -0.100
 H1        -0.005  0.058 -0.038    0.026 -0.020  0.017   -0.267  0.093 -0.070
 H19       -0.164 -0.017 -0.115    0.046 -0.003  0.039   -0.221 -0.014 -0.244
 H14       -0.226 -0.068  0.070   -0.153 -0.001 -0.015    0.268  0.036 -0.038
 C2         0.019  0.004 -0.010   -0.013 -0.009 -0.045   -0.004 -0.007 -0.009
 H4        -0.015  0.013  0.019    0.019  0.221  0.193    0.005  0.045  0.043
 H6        -0.010  0.048  0.046   -0.095  0.088  0.130   -0.028  0.029  0.033
 H10        0.000 -0.047 -0.028    0.114  0.129  0.055    0.030  0.051  0.019


                  1739.02                1746.94                1749.68
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.003 -0.002  0.008    0.013 -0.054 -0.005    0.005 -0.046  0.000
 H3        -0.001 -0.056  0.003   -0.045  0.162 -0.025   -0.038  0.067 -0.019
 C4         0.030 -0.018 -0.047   -0.026  0.004  0.019    0.024  0.031  0.005
 C5        -0.031 -0.003  0.012    0.021  0.003 -0.004   -0.059 -0.015  0.000
 H20        0.004  0.028 -0.033   -0.022  0.104 -0.008   -0.019  0.132 -0.052
 C6         0.009  0.003 -0.001   -0.025 -0.005  0.004    0.075  0.012 -0.002
 H7        -0.030 -0.020 -0.023    0.054  0.007 -0.012   -0.165 -0.031  0.035
 H8        -0.019  0.015 -0.018    0.064  0.017 -0.014   -0.167 -0.034  0.030
 C8        -0.054 -0.008  0.070    0.054  0.012 -0.065   -0.015 -0.010  0.011
 H16        0.223 -0.063 -0.183   -0.237  0.062  0.188    0.074  0.015  0.004
 H15        0.070  0.009 -0.300   -0.061 -0.029  0.286    0.005  0.041 -0.065
 H17        0.204  0.152 -0.128   -0.203 -0.159  0.146    0.057  0.020 -0.028
 H13        0.071  0.010 -0.019   -0.031 -0.006  0.006    0.162  0.055  0.003
 C7        -0.007  0.075  0.061    0.007  0.039  0.020   -0.007 -0.028 -0.017
 H5        -0.083 -0.308 -0.057   -0.052 -0.167 -0.057    0.030  0.092  0.029
 H9         0.136 -0.251 -0.191    0.068 -0.155 -0.057   -0.040  0.088  0.014
 H11       -0.024 -0.157 -0.306   -0.071 -0.092 -0.137    0.056  0.062  0.086
 C1         0.022  0.001  0.012    0.029  0.004  0.007   -0.090 -0.012 -0.028
 H2        -0.079 -0.050 -0.023   -0.094 -0.042 -0.005    0.285  0.138  0.029
 H1        -0.094  0.026 -0.020   -0.104  0.008 -0.002    0.315 -0.037  0.013
 H19       -0.067  0.001 -0.078   -0.051  0.001 -0.076    0.168  0.001  0.243
 H14        0.122  0.025 -0.011   -0.056 -0.006  0.002    0.110  0.001 -0.011
 C2        -0.001  0.030  0.013   -0.006  0.083  0.030   -0.005  0.067  0.026
 H4        -0.032 -0.071 -0.084   -0.030 -0.160 -0.232   -0.042 -0.140 -0.187
 H6         0.057 -0.117 -0.038    0.125 -0.258 -0.071    0.105 -0.223 -0.055
 H10       -0.032 -0.114 -0.015   -0.038 -0.311 -0.007   -0.035 -0.241 -0.006


                  1751.18                1826.07                1832.05
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.006 -0.028 -0.001    0.003  0.001  0.004    0.011  0.026  0.049
 H3        -0.038  0.041 -0.026   -0.030 -0.009 -0.020   -0.378 -0.134 -0.243
 C4        -0.006  0.029  0.007   -0.002 -0.001  0.002    0.001 -0.004  0.000
 C5         0.045  0.004 -0.008    0.005  0.004 -0.032   -0.001  0.000 -0.003
 H20       -0.001  0.044 -0.035    0.014  0.005 -0.032    0.176 -0.024 -0.432
 C6        -0.055 -0.011  0.002    0.011 -0.004  0.059   -0.004 -0.001 -0.003
 H7         0.125  0.016 -0.034   -0.011 -0.286 -0.415    0.026  0.023  0.023
 H8         0.112  0.034 -0.036   -0.122  0.344 -0.346    0.009 -0.020  0.020
 C8        -0.036 -0.018  0.040    0.005  0.001  0.000   -0.003 -0.016 -0.009
 H16        0.189 -0.023 -0.098   -0.027 -0.026 -0.030    0.150  0.086  0.080
 H15        0.041  0.069 -0.212   -0.008 -0.006  0.040   -0.023  0.195 -0.018
 H17        0.145  0.112 -0.120   -0.034  0.022 -0.023   -0.084 -0.060  0.049
 H13       -0.089 -0.005  0.046   -0.008  0.144  0.211   -0.001  0.016  0.024
 C7         0.000 -0.063 -0.043   -0.007  0.000  0.004    0.002  0.007 -0.005
 H5         0.065  0.255  0.056    0.017 -0.060  0.009    0.049  0.015  0.029
 H9        -0.108  0.221  0.124   -0.007  0.053 -0.027   -0.007 -0.070  0.079
 H11        0.054  0.130  0.235    0.084  0.017 -0.035   -0.064 -0.037 -0.027
 C1         0.060  0.009  0.019    0.001  0.003 -0.030    0.001  0.002  0.001
 H2        -0.187 -0.088 -0.017   -0.040  0.171  0.285    0.003 -0.007 -0.017
 H1        -0.206  0.021 -0.002    0.031 -0.230  0.242   -0.011  0.005 -0.003
 H19       -0.109 -0.005 -0.160   -0.084 -0.003 -0.111    0.007 -0.014  0.001
 H14       -0.148 -0.040  0.034    0.048 -0.177  0.178    0.010 -0.019  0.018
 C2        -0.001  0.056  0.026    0.007 -0.002 -0.006   -0.013  0.001 -0.033
 H4        -0.040 -0.131 -0.163   -0.086 -0.012  0.036   -0.006 -0.117 -0.160
 H6         0.099 -0.189 -0.064    0.000 -0.040  0.048   -0.130 -0.042  0.383
 H10       -0.051 -0.210 -0.019   -0.008  0.068 -0.013    0.348  0.022  0.235


                  1837.17                1839.20                1839.54
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.004  0.003 -0.003    0.000  0.000 -0.001   -0.001  0.000 -0.003
 H3        -0.003  0.000 -0.010    0.007 -0.001  0.003    0.048  0.005  0.032
 C4        -0.005 -0.001  0.008    0.001 -0.001  0.000    0.003 -0.013 -0.007
 C5         0.001  0.003 -0.035   -0.001  0.002 -0.001    0.000 -0.001  0.015
 H20        0.003 -0.003  0.005   -0.003  0.001  0.007   -0.019  0.002  0.053
 C6        -0.016 -0.002 -0.012    0.002 -0.013 -0.001    0.006  0.002  0.002
 H7         0.026  0.081  0.111    0.012 -0.003  0.018   -0.012 -0.019 -0.025
 H8         0.054 -0.088  0.092   -0.010 -0.003 -0.019   -0.029  0.017 -0.016
 C8         0.023  0.004  0.012    0.000 -0.004  0.000    0.017 -0.044  0.007
 H16       -0.119 -0.160 -0.196    0.032  0.009  0.003    0.303  0.001 -0.088
 H15       -0.024 -0.038  0.158   -0.007  0.047  0.004   -0.096  0.535  0.130
 H17       -0.147  0.153 -0.159   -0.030 -0.002 -0.001   -0.445  0.081 -0.115
 H13       -0.007  0.150  0.214    0.012  0.008  0.002   -0.011 -0.069 -0.094
 C7        -0.034 -0.004  0.007    0.003  0.001 -0.001   -0.008  0.020 -0.019
 H5         0.161 -0.257  0.091   -0.011  0.020 -0.006    0.244 -0.020  0.148
 H9        -0.067  0.235 -0.032    0.005 -0.019  0.004   -0.065 -0.124  0.272
 H11        0.381  0.072 -0.168   -0.029 -0.005  0.012   -0.061 -0.074 -0.130
 C1        -0.002 -0.002  0.016    0.009 -0.055 -0.006   -0.001  0.003 -0.002
 H2         0.030 -0.102 -0.174   -0.411 -0.047  0.220    0.018  0.019  0.016
 H1        -0.006  0.142 -0.150    0.395  0.147 -0.217   -0.015 -0.029  0.034
 H19        0.068  0.007  0.087   -0.119  0.692  0.078   -0.006 -0.036 -0.017
 H14        0.045 -0.183  0.179   -0.008 -0.011  0.012   -0.008  0.082 -0.080
 C2         0.018  0.007 -0.013    0.002  0.000 -0.001    0.009 -0.003  0.013
 H4        -0.259 -0.079  0.047   -0.024 -0.006  0.007   -0.034  0.043  0.085
 H6         0.015 -0.173  0.156    0.002 -0.015  0.012    0.059 -0.003 -0.151
 H10       -0.005  0.144 -0.022   -0.003  0.016 -0.004   -0.160  0.015 -0.112


                  1842.26                1845.64                1848.92
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.000 -0.001 -0.011    0.008 -0.002  0.012   -0.007 -0.008 -0.008
 H3         0.077 -0.007  0.040   -0.100 -0.029 -0.068    0.080  0.025  0.059
 C4         0.020  0.001 -0.008    0.009  0.020  0.005   -0.003  0.016 -0.012
 C5        -0.009  0.003 -0.035   -0.006 -0.006  0.035    0.005  0.000 -0.014
 H20       -0.033  0.024  0.081    0.043  0.026 -0.112   -0.038 -0.003  0.082
 C6        -0.010 -0.001  0.005    0.015  0.002 -0.011   -0.005 -0.005  0.027
 H7         0.011 -0.002 -0.008   -0.025  0.023  0.041    0.017 -0.104 -0.149
 H8         0.017  0.010 -0.005   -0.025 -0.037  0.031   -0.038  0.130 -0.125
 C8        -0.006 -0.004  0.002    0.017  0.024  0.023   -0.004  0.014  0.009
 H16        0.036  0.014  0.012   -0.302 -0.234 -0.243   -0.135 -0.057 -0.036
 H15       -0.010  0.036 -0.001    0.017 -0.319  0.130    0.031 -0.198 -0.022
 H17       -0.010 -0.010  0.010    0.043  0.197 -0.188    0.129  0.037 -0.027
 H13        0.009  0.166  0.228    0.025 -0.154 -0.230    0.013  0.063  0.088
 C7         0.037  0.010 -0.009    0.004  0.003 -0.023   -0.009  0.018 -0.032
 H5        -0.158  0.289 -0.088    0.126  0.102  0.080    0.340  0.017  0.208
 H9         0.076 -0.308  0.061   -0.034 -0.153  0.209   -0.096 -0.180  0.397
 H11       -0.454 -0.097  0.169   -0.166 -0.072 -0.017   -0.115 -0.117 -0.168
 C1        -0.005  0.001  0.014    0.004  0.002 -0.015   -0.010 -0.005  0.019
 H2         0.059 -0.078 -0.158   -0.043  0.092  0.166    0.038 -0.115 -0.198
 H1        -0.029  0.106 -0.109    0.013 -0.128  0.135    0.013  0.166 -0.177
 H19        0.067 -0.042  0.073   -0.070  0.010 -0.087    0.078  0.019  0.114
 H14        0.081 -0.192  0.190   -0.071  0.195 -0.198    0.008 -0.076  0.074
 C2         0.025  0.005 -0.010    0.017  0.008 -0.008   -0.027  0.000  0.001
 H4        -0.321 -0.063  0.107   -0.233 -0.067  0.051    0.283  0.034 -0.134
 H6         0.042 -0.197  0.111    0.029 -0.170  0.109   -0.067  0.166 -0.013
 H10       -0.083  0.200 -0.078   -0.032  0.119 -0.037    0.155 -0.175  0.125


                  1851.04                1854.00                1856.24
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.016  0.002 -0.044   -0.011  0.005 -0.005   -0.013  0.011 -0.042
 H3         0.293  0.049  0.178    0.025 -0.012  0.020    0.239  0.029  0.135
 C4         0.002 -0.005 -0.009    0.027 -0.007  0.013   -0.003 -0.016  0.010
 C5        -0.010  0.000 -0.013   -0.012  0.001 -0.015    0.015  0.001  0.036
 H20       -0.126 -0.032  0.317   -0.016  0.002  0.003   -0.100 -0.045  0.261
 C6         0.004  0.006 -0.042    0.000  0.001 -0.004    0.004 -0.002  0.036
 H7        -0.033  0.150  0.218   -0.002  0.018  0.025   -0.002 -0.150 -0.211
 H8         0.034 -0.194  0.182    0.012 -0.022  0.022   -0.046  0.181 -0.172
 C8        -0.009 -0.003  0.000    0.027 -0.005  0.026    0.002 -0.005  0.001
 H16        0.062  0.049  0.053   -0.076 -0.239 -0.330    0.059 -0.001 -0.025
 H15        0.007  0.039 -0.059   -0.058  0.059  0.239   -0.012  0.082  0.012
 H17        0.032 -0.041  0.044   -0.281  0.264 -0.280   -0.064  0.014 -0.019
 H13        0.009  0.084  0.118   -0.002  0.058  0.077   -0.036 -0.189 -0.257
 C7        -0.005  0.009 -0.008    0.018 -0.009  0.011    0.001 -0.007  0.008
 H5         0.120 -0.011  0.074   -0.257  0.123 -0.152   -0.097 -0.011 -0.061
 H9        -0.033 -0.048  0.127    0.085 -0.031 -0.204    0.022  0.081 -0.120
 H11       -0.016 -0.031 -0.064   -0.123  0.034  0.180    0.059  0.053  0.062
 C1         0.013  0.005 -0.025    0.001  0.000 -0.003   -0.010 -0.003  0.014
 H2        -0.057  0.158  0.277   -0.001  0.012  0.019    0.044 -0.082 -0.151
 H1         0.001 -0.224  0.239   -0.003 -0.017  0.017   -0.007  0.117 -0.124
 H19       -0.109 -0.009 -0.152   -0.004 -0.003 -0.009    0.058 -0.010  0.081
 H14        0.047 -0.097  0.100    0.042 -0.070  0.068   -0.087  0.217 -0.216
 C2        -0.012  0.012 -0.020   -0.029 -0.001  0.005    0.000  0.016 -0.026
 H4        -0.001 -0.092 -0.142    0.314  0.024 -0.159   -0.155 -0.147 -0.120
 H6        -0.080 -0.044  0.253   -0.068  0.179 -0.027   -0.069 -0.156  0.347
 H10        0.239 -0.016  0.163    0.163 -0.206  0.134    0.233  0.068  0.150


                  3565.57                3568.13                3569.92
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.000  0.000  0.000    0.000  0.001  0.000    0.000  0.000  0.000
 H3         0.000  0.000  0.001    0.002  0.000 -0.003    0.002  0.000 -0.002
 C4         0.000  0.000  0.000    0.002  0.000 -0.002    0.000  0.002  0.002
 C5         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000 -0.001
 H20        0.000  0.000  0.000   -0.002  0.000 -0.001   -0.003  0.000 -0.001
 C6        -0.003  0.000 -0.001    0.000  0.000  0.000    0.000  0.001  0.002
 H7        -0.004  0.006 -0.004    0.000 -0.002  0.001   -0.004  0.013 -0.008
 H8        -0.002 -0.006 -0.006    0.000  0.002  0.002    0.003 -0.021 -0.018
 C8         0.000  0.000  0.000   -0.032 -0.011  0.039   -0.003 -0.001  0.004
 H16        0.001 -0.002  0.001   -0.156  0.471 -0.267   -0.014  0.041 -0.023
 H15       -0.002  0.000 -0.001    0.534  0.062  0.186    0.046  0.005  0.016
 H17        0.000  0.002  0.001   -0.018 -0.410 -0.345   -0.001 -0.035 -0.030
 H13        0.000  0.001 -0.001    0.000  0.000  0.000    0.002 -0.005  0.003
 C7         0.000  0.000  0.000    0.000  0.004  0.002   -0.003 -0.043 -0.029
 H5        -0.003 -0.001  0.005    0.026  0.007 -0.037   -0.302 -0.082  0.442
 H9         0.005  0.001  0.002   -0.045 -0.009 -0.013    0.539  0.106  0.159
 H11       -0.002  0.005 -0.003    0.017 -0.038  0.024   -0.203  0.457 -0.283
 C1         0.047  0.006  0.023    0.000  0.000  0.000   -0.001  0.000  0.000
 H2        -0.142  0.475 -0.274   -0.001  0.002 -0.001    0.001 -0.005  0.003
 H1         0.016 -0.428 -0.372    0.000 -0.002 -0.002    0.000  0.005  0.004
 H19       -0.392 -0.111  0.387   -0.002 -0.001  0.002    0.004  0.001 -0.004
 H14        0.000 -0.001 -0.001    0.000 -0.001 -0.001    0.000  0.005  0.004
 C2         0.000  0.000  0.000    0.001 -0.007 -0.004    0.000  0.000  0.000
 H4         0.000  0.000  0.000   -0.032  0.064 -0.057    0.000  0.000  0.000
 H6         0.000  0.000  0.000    0.079  0.022  0.024    0.000  0.000  0.000
 H10        0.000  0.000  0.000   -0.056 -0.002  0.075   -0.001  0.000  0.001


                  3576.22                3606.57                3608.73
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.001 -0.002  0.000   -0.007 -0.002 -0.017   -0.024 -0.008 -0.063
 H3         0.008 -0.001 -0.012   -0.100 -0.014  0.141   -0.359 -0.051  0.503
 C4         0.000  0.000  0.000    0.002  0.000  0.001    0.000 -0.001  0.001
 C5         0.000  0.000 -0.003   -0.013  0.009 -0.065    0.004 -0.002  0.020
 H20       -0.014 -0.005 -0.006    0.182  0.041  0.058    0.630  0.141  0.201
 C6         0.000  0.000  0.001    0.000 -0.002  0.013    0.002 -0.001  0.007
 H7        -0.001  0.004 -0.002   -0.029  0.102 -0.057   -0.016  0.069 -0.041
 H8         0.000 -0.003 -0.002    0.004 -0.086 -0.072    0.004 -0.051 -0.046
 C8        -0.005 -0.003  0.006    0.000  0.000  0.000    0.000  0.000  0.001
 H16       -0.026  0.078 -0.045    0.000 -0.001  0.001   -0.001  0.002 -0.001
 H15        0.090  0.010  0.031   -0.006 -0.001 -0.001    0.006  0.001  0.002
 H17       -0.002 -0.062 -0.050    0.000  0.000  0.000    0.000 -0.006 -0.004
 H13        0.006 -0.022  0.013    0.171 -0.563  0.333   -0.051  0.170 -0.100
 C7         0.000  0.001  0.000    0.000  0.001  0.001    0.000  0.000  0.000
 H5         0.004  0.001 -0.006    0.005  0.001 -0.006   -0.001  0.000  0.002
 H9        -0.007 -0.001 -0.002   -0.006 -0.001 -0.002   -0.002  0.000  0.000
 H11        0.003 -0.006  0.004    0.002 -0.005  0.003   -0.001  0.004 -0.001
 C1         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
 H2         0.000  0.000  0.000    0.000 -0.001  0.000    0.000 -0.003  0.001
 H1         0.000  0.000  0.000    0.000  0.001  0.000    0.000  0.002  0.001
 H19        0.000  0.000  0.000    0.000  0.000  0.002   -0.001  0.000  0.001
 H14       -0.001  0.023  0.022   -0.021  0.464  0.402    0.007 -0.145 -0.126
 C2        -0.002  0.048  0.021    0.001 -0.002  0.000    0.001  0.002  0.004
 H4         0.204 -0.407  0.364   -0.010  0.021 -0.019    0.000 -0.002 -0.001
 H6        -0.503 -0.141 -0.158    0.008  0.002  0.004   -0.025 -0.004 -0.005
 H10        0.321  0.020 -0.437   -0.012  0.000  0.017    0.016  0.004 -0.019


                  3618.81                3718.05                3720.54
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.005 -0.002 -0.010   -0.010 -0.002  0.003    0.082  0.016 -0.032
 H3        -0.053 -0.008  0.072    0.042  0.006 -0.061   -0.390 -0.057  0.559
 C4         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
 C5        -0.003  0.001 -0.008    0.014 -0.082 -0.012    0.002 -0.013 -0.003
 H20        0.111  0.025  0.036    0.074  0.017  0.024   -0.576 -0.128 -0.191
 C6        -0.010  0.006 -0.068   -0.006  0.033  0.004    0.001 -0.005 -0.001
 H7         0.149 -0.563  0.328    0.058 -0.203  0.119   -0.005  0.024 -0.014
 H8        -0.036  0.499  0.441    0.009 -0.183 -0.162   -0.003  0.035  0.032
 C8         0.000  0.000  0.000    0.000  0.002  0.000   -0.003  0.001 -0.001
 H16        0.000  0.000  0.000    0.004 -0.013  0.007    0.006 -0.019  0.011
 H15       -0.001  0.000  0.000   -0.002  0.000 -0.001    0.023  0.003  0.008
 H17        0.000 -0.001 -0.001   -0.001 -0.014 -0.011    0.000 -0.001 -0.001
 H13        0.022 -0.081  0.051   -0.149  0.483 -0.292   -0.024  0.076 -0.046
 C7        -0.001 -0.002  0.000    0.000  0.002 -0.002   -0.003  0.000  0.001
 H5        -0.004 -0.001  0.003   -0.007 -0.002  0.011    0.012  0.003 -0.018
 H9         0.021  0.004  0.007    0.006  0.002  0.002    0.023  0.004  0.007
 H11       -0.009  0.020 -0.012    0.009 -0.020  0.013    0.000 -0.002  0.002
 C1         0.001  0.000  0.004    0.001 -0.005 -0.001    0.000  0.001  0.000
 H2        -0.001  0.015 -0.006   -0.009  0.032 -0.019    0.002 -0.007  0.004
 H1         0.004 -0.013 -0.009   -0.002  0.029  0.025    0.001 -0.008 -0.007
 H19        0.011  0.003 -0.014    0.000 -0.001  0.000    0.001  0.001 -0.001
 H14       -0.005  0.064  0.059   -0.019  0.482  0.426   -0.004  0.083  0.073
 C2         0.000  0.000  0.001    0.005  0.000  0.001   -0.011 -0.003  0.005
 H4         0.000  0.000  0.000   -0.007  0.016 -0.014   -0.005  0.005 -0.004
 H6        -0.004 -0.001  0.000   -0.033 -0.010 -0.010    0.077  0.017  0.023
 H10        0.002  0.001 -0.002   -0.013 -0.001  0.018    0.053  0.008 -0.072


                  3733.97                3749.08                3749.58
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.009  0.002 -0.004   -0.002  0.000  0.001    0.000  0.000  0.000
 H3        -0.046 -0.007  0.064    0.009  0.001 -0.012   -0.001  0.000  0.001
 C4         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
 C5        -0.005  0.030  0.004    0.000  0.000  0.000    0.000  0.001  0.000
 H20       -0.056 -0.013 -0.018    0.011  0.002  0.004   -0.001  0.000  0.000
 C6        -0.013  0.076  0.008    0.000  0.000  0.000    0.000  0.002  0.002
 H7         0.124 -0.476  0.282    0.000 -0.002  0.001   -0.002  0.001 -0.003
 H8         0.033 -0.421 -0.379    0.000 -0.003 -0.003    0.000 -0.027 -0.026
 C8         0.000 -0.002 -0.001   -0.060  0.044 -0.038    0.003 -0.003  0.002
 H16       -0.004  0.010 -0.006    0.176 -0.540  0.307   -0.010  0.031 -0.018
 H15        0.004  0.000  0.001    0.540  0.066  0.187   -0.029 -0.004 -0.010
 H17        0.001  0.013  0.011   -0.006 -0.049 -0.046    0.000  0.005  0.004
 H13        0.053 -0.184  0.113    0.002 -0.005  0.003    0.001 -0.001  0.001
 C7         0.006  0.002 -0.003    0.030 -0.012  0.015   -0.001  0.001 -0.002
 H5        -0.028 -0.007  0.043   -0.008 -0.004  0.016   -0.006 -0.001  0.009
 H9        -0.047 -0.010 -0.015   -0.254 -0.051 -0.075    0.007  0.001  0.002
 H11        0.004 -0.009  0.005   -0.088  0.200 -0.124    0.006 -0.014  0.009
 C1         0.006 -0.034 -0.004   -0.002  0.001  0.004   -0.039 -0.010  0.082
 H2        -0.059  0.209 -0.121   -0.001  0.004 -0.002   -0.088  0.286 -0.161
 H1        -0.010  0.188  0.164    0.001 -0.026 -0.023    0.009 -0.321 -0.275
 H19       -0.001 -0.004  0.001    0.028  0.008 -0.028    0.540  0.152 -0.528
 H14        0.011 -0.178 -0.160    0.000 -0.001 -0.001    0.001 -0.004 -0.004
 C2        -0.005  0.000 -0.001    0.001  0.002 -0.004   -0.001  0.000 -0.001
 H4         0.007 -0.015  0.014    0.011 -0.022  0.020    0.003 -0.007  0.006
 H6         0.036  0.010  0.011    0.000  0.000  0.000    0.006  0.002  0.002
 H10        0.012  0.001 -0.017   -0.021 -0.002  0.028   -0.002  0.000  0.003


                  3750.69                3751.43                3751.66
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3        -0.002 -0.001  0.001   -0.001  0.000 -0.001   -0.001  0.000  0.001
 H3         0.012  0.002 -0.017   -0.003  0.000  0.007    0.012  0.000 -0.019
 C4         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
 C5         0.001 -0.005  0.000   -0.001  0.004  0.000   -0.001  0.006  0.001
 H20        0.014  0.003  0.005    0.015  0.004  0.006   -0.001 -0.002 -0.002
 C6         0.005 -0.028 -0.003   -0.002  0.011  0.001   -0.002  0.010  0.001
 H7        -0.051  0.178 -0.107    0.020 -0.070  0.042    0.017 -0.063  0.038
 H8        -0.008  0.156  0.140    0.004 -0.064 -0.057    0.003 -0.055 -0.050
 C8        -0.009  0.012 -0.005   -0.012  0.026 -0.003   -0.021 -0.003 -0.018
 H16        0.037 -0.112  0.064    0.065 -0.199  0.114    0.029 -0.091  0.051
 H15        0.078  0.010  0.027    0.078  0.011  0.027    0.221  0.026  0.076
 H17       -0.002 -0.039 -0.034   -0.006 -0.120 -0.103    0.003  0.101  0.084
 H13       -0.008  0.031 -0.020    0.007 -0.025  0.015    0.010 -0.032  0.020
 C7        -0.033  0.006 -0.007   -0.054  0.020 -0.024   -0.036  0.016 -0.021
 H5         0.058  0.016 -0.090    0.035  0.011 -0.058    0.001  0.002 -0.006
 H9         0.268  0.054  0.080    0.461  0.093  0.137    0.313  0.063  0.092
 H11        0.061 -0.141  0.087    0.148 -0.338  0.208    0.113 -0.259  0.160
 C1         0.011 -0.077 -0.003   -0.003  0.025  0.001   -0.003  0.020  0.002
 H2        -0.151  0.495 -0.289    0.050 -0.165  0.096    0.038 -0.125  0.073
 H1        -0.013  0.406  0.357    0.004 -0.133 -0.117    0.003 -0.110 -0.097
 H19        0.036  0.006 -0.035   -0.014 -0.003  0.014   -0.003  0.000  0.003
 H14       -0.002  0.028  0.027    0.002 -0.021 -0.019    0.002 -0.035 -0.031
 C2         0.004 -0.001  0.001   -0.017  0.021 -0.044    0.025 -0.028  0.059
 H4        -0.008  0.018 -0.016    0.151 -0.303  0.269   -0.204  0.408 -0.362
 H6        -0.035 -0.010 -0.011    0.197  0.058  0.060   -0.281 -0.082 -0.085
 H10       -0.006 -0.001  0.009   -0.149 -0.007  0.198    0.192  0.009 -0.256


                  3756.35                3758.81                3764.68
                      A                      A                      A 
              X      Y      Z        X      Y      Z        X      Y      Z
 C3         0.003  0.001  0.000    0.003  0.000 -0.001    0.011  0.002 -0.004
 H3        -0.009 -0.001  0.013   -0.012 -0.002  0.018   -0.053 -0.003  0.077
 C4         0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
 C5        -0.001  0.004  0.001    0.000  0.000  0.000    0.000  0.002  0.001
 H20       -0.026 -0.007 -0.009   -0.019 -0.005 -0.007   -0.078 -0.022 -0.027
 C6        -0.001  0.006  0.001    0.001 -0.008 -0.002    0.000  0.002  0.000
 H7         0.009 -0.034  0.020   -0.011  0.040 -0.024    0.003 -0.013  0.008
 H8         0.002 -0.035 -0.031   -0.002  0.051  0.046    0.001 -0.008 -0.008
 C8         0.027  0.065  0.038    0.008  0.025  0.013   -0.005 -0.019 -0.009
 H16        0.071 -0.205  0.121    0.032 -0.093  0.055   -0.024  0.071 -0.041
 H15       -0.373 -0.040 -0.129   -0.118 -0.012 -0.041    0.074  0.008  0.026
 H17       -0.020 -0.523 -0.443   -0.008 -0.193 -0.163    0.005  0.144  0.120
 H13        0.006 -0.021  0.013    0.001 -0.001  0.001    0.003 -0.012  0.007
 C7        -0.011 -0.016  0.023    0.044  0.041 -0.061    0.000 -0.001  0.001
 H5         0.140  0.036 -0.205   -0.408 -0.108  0.599    0.005  0.001 -0.007
 H9         0.053  0.010  0.017   -0.259 -0.049 -0.082    0.001  0.000  0.000
 H11       -0.064  0.142 -0.087    0.149 -0.327  0.200   -0.002  0.005 -0.003
 C1        -0.001  0.005  0.001    0.001 -0.005 -0.001    0.000  0.001  0.000
 H2         0.009 -0.028  0.017   -0.008  0.027 -0.016    0.002 -0.005  0.003
 H1         0.001 -0.029 -0.025    0.000  0.028  0.025    0.000 -0.004 -0.003
 H19        0.003  0.001 -0.003   -0.003 -0.001  0.003   -0.001  0.000  0.001
 H14        0.001 -0.028 -0.024   -0.001  0.000  0.001    0.001 -0.019 -0.016
 C2         0.026 -0.005  0.014    0.009  0.000  0.001    0.080  0.017 -0.031
 H4        -0.065  0.132 -0.118   -0.012  0.024 -0.022    0.014 -0.017  0.014
 H6        -0.228 -0.065 -0.071   -0.074 -0.021 -0.023   -0.576 -0.163 -0.183
 H10       -0.018 -0.001  0.026   -0.022 -0.001  0.031   -0.388 -0.022  0.533



  Standard Thermodynamic quantities at   298.15 K and     1.00 atm

             Term      ZPE     Enthalpy   Entropy     Cv      % in 
               cm-1   kJ/mol     kJ/mol   J/mol.K   J/mol.K  Ground IR Int.
    --   ----------   -------   -------   -------      ----
     1       72.531    0.4338    2.0704   17.0850    8.2300   29.53   0.00
     2       90.256    0.5398    1.9782   15.2904    8.1842   35.31   0.00
     3      137.596    0.8230    1.7464   11.8701    8.0156   48.52   0.00
     4      198.962    1.1901    1.4765    8.9648    7.7041   61.72   0.03
     5      239.420    1.4320    1.3167    7.5612    7.4481   68.51   0.01
     6      255.308    1.5271    1.2578    7.0861    7.3379   70.83   0.00
     7      257.167    1.5382    1.2510    7.0329    7.3247   71.09   0.01
     8      288.793    1.7274    1.1404    6.1965    7.0900   75.18   0.06
     9      301.747    1.8049    1.0974    5.8876    6.9888   76.69   0.01
    10      363.046    2.1715    0.9113    4.6401    6.4783   82.66   0.01
    11      372.604    2.2287    0.8847    4.4728    6.3947   83.44   0.01
    12      403.145    2.4113    0.8042    3.9796    6.1225   85.71   0.02
    13      465.705    2.7855    0.6583    3.1366    5.5485   89.43   0.17
    14      544.452    3.2565    0.5074    2.3254    4.8192   92.77   0.16
    15      561.624    3.3593    0.4788    2.1781    4.6623   93.35   0.03
    16      846.603    5.0638    0.1732    0.7220    2.4141   98.32   0.30
    17      866.800    5.1846    0.1606    0.6665    2.2883   98.47   3.44
    18      931.115    5.5693    0.1260    0.5161    1.9201   98.88   3.28
    19     1030.197    6.1619    0.0860    0.3464    1.4447   99.31   0.16
    20     1059.098    6.3348    0.0769    0.3081    1.3257   99.40   0.47
    21     1096.893    6.5609    0.0663    0.2642    1.1825   99.50   0.86
    22     1133.856    6.7820    0.0573    0.2271    1.0554   99.58   0.60
    23     1151.729    6.8889    0.0533    0.2110    0.9983   99.61   0.71
    24     1205.579    7.2110    0.0430    0.1691    0.8420   99.70   2.47
    25     1211.475    7.2462    0.0420    0.1650    0.8263   99.71   1.40
    26     1239.952    7.4166    0.0375    0.1466    0.7539   99.75   0.62
    27     1252.644    7.4925    0.0356    0.1391    0.7234   99.76   0.08
    28     1282.117    7.6688    0.0316    0.1231    0.6570   99.79   0.70
    29     1326.452    7.9339    0.0264    0.1023    0.5673   99.83   0.49
    30     1327.561    7.9406    0.0263    0.1018    0.5652   99.83   0.45
    31     1462.972    8.7505    0.0150    0.0576    0.3565   99.91   9.51
    32     1474.368    8.8187    0.0143    0.0549    0.3427   99.92   9.90
    33     1527.390    9.1358    0.0115    0.0438    0.2847   99.94   3.03
    34     1543.186    9.2303    0.0108    0.0410    0.2692   99.94   6.14
    35     1566.294    9.3685    0.0098    0.0371    0.2481   99.95  15.32
    36     1584.641    9.4783    0.0091    0.0343    0.2324   99.95   5.10
    37     1612.862    9.6471    0.0080    0.0304    0.2100   99.96   0.56
    38     1685.835   10.0835    0.0059    0.0223    0.1613   99.97   1.62
    39     1723.404   10.3082    0.0050    0.0189    0.1406   99.98   1.31
    40     1739.021   10.4017    0.0047    0.0177    0.1328   99.98   0.09
    41     1746.944   10.4490    0.0046    0.0171    0.1290   99.98   0.21
    42     1749.679   10.4654    0.0045    0.0169    0.1277   99.98   0.05
    43     1751.182   10.4744    0.0045    0.0168    0.1270   99.98   0.07
    44     1826.068   10.9223    0.0033    0.0122    0.0962   99.99   0.41
    45     1832.053   10.9581    0.0032    0.0118    0.0941   99.99   0.13
    46     1837.172   10.9887    0.0031    0.0116    0.0923   99.99   0.17
    47     1839.199   11.0009    0.0031    0.0115    0.0916   99.99   2.00
    48     1839.543   11.0029    0.0031    0.0115    0.0915   99.99   0.55
    49     1842.255   11.0191    0.0030    0.0113    0.0905   99.99   1.08
    50     1845.637   11.0394    0.0030    0.0112    0.0894   99.99   1.25
    51     1848.923   11.0590    0.0030    0.0110    0.0883   99.99   1.10
    52     1851.038   11.0717    0.0029    0.0109    0.0876   99.99   1.58
    53     1853.998   11.0894    0.0029    0.0108    0.0866   99.99   0.74
    54     1856.240   11.1028    0.0029    0.0107    0.0859   99.99   0.01
    55     3565.566   21.3268    0.0000    0.0000    0.0001  100.00   2.84
    56     3568.130   21.3422    0.0000    0.0000    0.0001  100.00   2.24
    57     3569.919   21.3529    0.0000    0.0000    0.0001  100.00   2.12
    58     3576.218   21.3905    0.0000    0.0000    0.0001  100.00   2.15
    59     3606.567   21.5721    0.0000    0.0000    0.0001  100.00   5.25
    60     3608.727   21.5850    0.0000    0.0000    0.0001  100.00   1.63
    61     3618.811   21.6453    0.0000    0.0000    0.0001  100.00   5.62
    62     3718.048   22.2389    0.0000    0.0000    0.0000  100.00   1.61
    63     3720.538   22.2538    0.0000    0.0000    0.0000  100.00   3.48
    64     3733.970   22.3341    0.0000    0.0000    0.0000  100.00   2.87
    65     3749.085   22.4245    0.0000    0.0000    0.0000  100.00   0.86
    66     3749.580   22.4275    0.0000    0.0000    0.0000  100.00   2.18
    67     3750.695   22.4341    0.0000    0.0000    0.0000  100.00   3.07
    68     3751.429   22.4385    0.0000    0.0000    0.0000  100.00   7.29
    69     3751.660   22.4399    0.0000    0.0000    0.0000  100.00   0.69
    70     3756.349   22.4679    0.0000    0.0000    0.0000  100.00   2.74
    71     3758.812   22.4827    0.0000    0.0000    0.0000  100.00   3.01
    72     3764.678   22.5178    0.0000    0.0000    0.0000  100.00   2.29
    --   ----------   -------   -------   -------      ----
   Total Vibrations  773.2247   18.7623  112.4491  123.6700

          Ideal Gas              2.4789                    
        Translation              3.7184  167.8291   12.4716
           Rotation              3.7184  121.2672   12.4716
         ----------             -------   -------   -------
             Totals            801.9028  401.5455  148.6132
  Gibb's Free Energy (H - TS)  682.1820  
   
  Reason for exit: Successful completion
  Properties Program CPU Time : 000:00:01.4
  Properties Program Wall Time: 000:00:01.4
